Model-free stabilization by extremum seeking

CERN Document Server

Scheinker, Alexander

2017-01-01

With this brief, the authors present algorithms for model-free stabilization of unstable dynamic systems. An extremum-seeking algorithm assigns the role of a cost function to the dynamic system’s control Lyapunov function (clf) aiming at its minimization. The minimization of the clf drives the clf to zero and achieves asymptotic stabilization. This approach does not rely on, or require knowledge of, the system model. Instead, it employs periodic perturbation signals, along with the clf. The same effect is achieved as by using clf-based feedback laws that profit from modeling knowledge, but in a time-average sense. Rather than use integrals of the systems vector field, we employ Lie-bracket-based (i.e., derivative-based) averaging. The brief contains numerous examples and applications, including examples with unknown control directions and experiments with charged particle accelerators. It is intended for theoretical control engineers and mathematicians, and practitioners working in various industrial areas ...

The sufficient condition for an extremum in the classical action integral as an eingenvalue problem

International Nuclear Information System (INIS)

Hussein, M.S.; Pereira, J.G.

The sufficient condition for an extremum in the classical action integral is studied using Morse's theory. Applications to the classical harmonic and anharmonic oscillators are made. The analogy of the calculations to the quantum mechanical problems in one dimension is stressed. (Author) [pt

Real-time sail and heading optimization for a surface sailing vessel by extremum seeking control

DEFF Research Database (Denmark)

Treichel, Kai; Jouffroy, Jerome

2010-01-01

In this paper we develop a simplified mathematical model representing the main elements of the behaviour of sailing vessels as a basis for simulation and controller design. For adaptive real-time optimization of the sail and heading angle we then apply extremum seeking control (which is a gradient...

Active vision via extremum seeking for robots in unstructured environments : Applications in object recognition and manipulation

NARCIS (Netherlands)

Calli, B.; Caarls, W.; Wisse, M.; Jonker, P.P.

2018-01-01

In this paper, a novel active vision strategy is proposed for optimizing the viewpoint of a robot's vision sensor for a given success criterion. The strategy is based on extremum seeking control (ESC), which introduces two main advantages: 1) Our approach is model free: It does not require an

Combustion distribution control using the extremum seeking algorithm

International Nuclear Information System (INIS)

Marjanovic, A; Djurovic, Z; Kvascev, G; Papic, V; Krstic, M

2014-01-01

Quality regulation of the combustion process inside the furnace is the basis of high demands for increasing robustness, safety and efficiency of thermal power plants. The paper considers the possibility of spatial temperature distribution control inside the boiler, based on the correction of distribution of coal over the mills. Such control system ensures the maintenance of the flame focus away from the walls of the boiler, and thus preserves the equipment and reduces the possibility of ash slugging. At the same time, uniform heat dissipation over mills enhances the energy efficiency of the boiler, while reducing the pollution of the system. A constrained multivariable extremum seeking algorithm is proposed as a tool for combustion process optimization with the main objective of centralizing the flame in the furnace. Simulations are conducted on a model corresponding to the 350MW boiler of the Nikola Tesla Power Plant, in Obrenovac, Serbia

Combustion distribution control using the extremum seeking algorithm

Science.gov (United States)

Marjanovic, A.; Krstic, M.; Djurovic, Z.; Kvascev, G.; Papic, V.

2014-12-01

Quality regulation of the combustion process inside the furnace is the basis of high demands for increasing robustness, safety and efficiency of thermal power plants. The paper considers the possibility of spatial temperature distribution control inside the boiler, based on the correction of distribution of coal over the mills. Such control system ensures the maintenance of the flame focus away from the walls of the boiler, and thus preserves the equipment and reduces the possibility of ash slugging. At the same time, uniform heat dissipation over mills enhances the energy efficiency of the boiler, while reducing the pollution of the system. A constrained multivariable extremum seeking algorithm is proposed as a tool for combustion process optimization with the main objective of centralizing the flame in the furnace. Simulations are conducted on a model corresponding to the 350MW boiler of the Nikola Tesla Power Plant, in Obrenovac, Serbia.

A time-varying extremum-seeking control approach for discrete-time systems with application to model predictive control

NARCIS (Netherlands)

Guay, M.; Beerens, R.; Nijmeijer, H.

2014-01-01

This paper considers the solution of a real-time optimization problem using adaptive extremum seeking control for a class of unknown discrete-time nonlinear systems. It is assumed that the equations describing the dynamics of the nonlinear system and the cost function to be minimized are unknown and

Lectures on mathematical theory of extremum problems

CERN Document Server

1972-01-01

The author of this book, Igor' Vladimirovich Girsanov, was one of the first mathematicians to study general extremum problems and to realize the feasibility and desirability of a unified theory of extremal problems, based on a functional­ analytic approach. He actively advocated this view, and his special course, given at the Faculty of Mechanics and Mathematics of the Moscow State University in 1963 and 1964, was apparently the first systematic exposition of a unified approach to the theory of extremal problems. This approach was based on the ideas of Dubovitskii and Milyutin [1]. The general theory of extremal problems has developed so intensely during the past few years that its basic concepts may now be considered finalized. Nevertheless, as yet the basic results of this new field of mathematics have not been presented in a form accessible to a wide range of readers. (The profound paper of Dubovitskii and Milyutin [2] can hardly be recommended for a first study of the theory, since, in particular, it doe...

An integration weighting method to evaluate extremum coordinates

International Nuclear Information System (INIS)

Ilyushchenko, V.I.

1990-01-01

The numerical version of the Laplace asymptotics has been used to evaluate the coordinates of extrema of multivariate continuous and discontinuous test functions. The performed computer experiments demonstrate the high efficiency of the integration method proposed. The saturating dependence of extremum coordinates on such parameters as a number of integration subregions and that of K going /theoretically/ to infinity has been studied in detail for the limitand being a ratio of two Laplace integrals with exponentiated K. The given method is an integral equivalent of that of weighted means. As opposed to the standard optimization methods of the zero, first and second order the proposed method can be successfully applied to optimize discontinuous objective functions, too. There are possibilities of applying the integration method in the cases, when the conventional techniques fail due to poor analytical properties of the objective functions near extremal points. The proposed method is efficient in searching for both local and global extrema of multimodal objective functions. 12 refs.; 4 tabs

Formation Flight System Extremum-Seeking-Control Using Blended Performance Parameters

Science.gov (United States)

Ryan, John J. (Inventor)

2018-01-01

An extremum-seeking control system for formation flight that uses blended performance parameters in a conglomerate performance function that better approximates drag reduction than performance functions formed from individual measurements. Generally, a variety of different measurements are taken and fed to a control system, the measurements are weighted, and are then subjected to a peak-seeking control algorithm. As measurements are continually taken, the aircraft will be guided to a relative position which optimizes the drag reduction of the formation. Two embodiments are discussed. Two approaches are shown for determining relative weightings: "a priori" by which they are qualitatively determined (by minimizing the error between the conglomerate function and the drag reduction function), and by periodically updating the weightings as the formation evolves.

Observer-Based Perturbation Extremum Seeking Control with Input Constraints for Direct-Contact Membrane Distillation Process

KAUST Repository

Eleiwi, Fadi

2017-05-08

An Observer-based Perturbation Extremum Seeking Control (PESC) is proposed for a Direct-Contact Membrane Distillation (DCMD) process. The process is described with a dynamic model that is based on a 2D Advection-Diffusion Equation (ADE) model which has pump flow rates as process inputs. The objective of the controller is to optimize the trade-off between the permeate mass flux and the energy consumption by the pumps inside the process. Cases of single and multiple control inputs are considered through the use of only the feed pump flow rate or both the feed and the permeate pump flow rates. A nonlinear Lyapunov-based observer is designed to provide an estimation for the temperature distribution all over the designated domain of the DCMD process. Moreover, control inputs are constrained with an anti-windup technique to be within feasible and physical ranges. Performance of the proposed structure is analyzed, and simulations based on real DCMD process parameters for each control input are provided.

Observer-based perturbation extremum seeking control with input constraints for direct-contact membrane distillation process

Science.gov (United States)

Eleiwi, Fadi; Laleg-Kirati, Taous Meriem

2018-06-01

An observer-based perturbation extremum seeking control is proposed for a direct-contact membrane distillation (DCMD) process. The process is described with a dynamic model that is based on a 2D advection-diffusion equation model which has pump flow rates as process inputs. The objective of the controller is to optimise the trade-off between the permeate mass flux and the energy consumption by the pumps inside the process. Cases of single and multiple control inputs are considered through the use of only the feed pump flow rate or both the feed and the permeate pump flow rates. A nonlinear Lyapunov-based observer is designed to provide an estimation for the temperature distribution all over the designated domain of the DCMD process. Moreover, control inputs are constrained with an anti-windup technique to be within feasible and physical ranges. Performance of the proposed structure is analysed, and simulations based on real DCMD process parameters for each control input are provided.

A new extremum seeking technique and its application to maximize RF heating on FTU

International Nuclear Information System (INIS)

Carnevale, D.; Astolfi, A.; Centioli, C.; Podda, S.; Vitale, V.; Zaccarian, L.

2009-01-01

We propose a new global extremum seeking algorithm to optimize the coupling between the emitting Lower Hybrid (LH) antennas and the plasma scrape off layer in the radiofrequency (RF) heating problem in tokamak plasmas. The new algorithm, where the existing disturbances affecting the system are seen as the probing signals, requires less constraining properties than the previous ones and is more robust. In particular, simulation results are presented illustrating the effectiveness of the algorithm on the Lower Hybrid RF heating of the Frascati Tokamak Upgrade (FTU).

Evaluation of an Extremum Seeking Control Based Optimization and Sequencing Strategy for a Chilled-water Plant

OpenAIRE

Zhao, Zhongfan; Li, Yaoyu; Mu, Baojie; Salsbury, Timothy I.; House, John M.

2016-01-01

Chilled-water plants with multiple chillers account for a significant fraction of energy use in large commercial buildings. Real-time optimization and sequencing of such plants is thus critical for building energy efficiency. Due to the cost and complexity associated with calibrating a chiller plant model to field operation, model-free control has become an attractive solution. Recently, Mu et al. (2015) proposed a model-free real-time optimization and sequencing strategy based on extremum se...

Mach's principle and space-time structure

International Nuclear Information System (INIS)

Raine, D.J.

1981-01-01

Mach's principle, that inertial forces should be generated by the motion of a body relative to the bulk of matter in the universe, is shown to be related to the structure imposed on space-time by dynamical theories. General relativity theory and Mach's principle are both shown to be well supported by observations. Since Mach's principle is not contained in general relativity this leads to a discussion of attempts to derive Machian theories. The most promising of these appears to be a selection rule for solutions of the general relativistic field equations, in which the space-time metric structure is generated by the matter content of the universe only in a well-defined way. (author)

Extremum seeking x-ray position feedback using power line harmonic leakage as the perturbation

Directory of Open Access Journals (Sweden)

S. Zohar

2016-09-01

Full Text Available Small x-ray beam sizes necessary for probing nanoscale phenomena require exquisite stability to prevent data corruption by noise. One source of instability at synchrotron radiation x-ray beamlines is the slow detuning of x-ray optics to marginal alignment where the onset of clipping increases the beam’s susceptibility to higher frequency position oscillations. In this article, we show that a 1  μm amplitude horizontal x-ray beam oscillation driven by power line harmonic leakage into the electron storage ring can be used as perturbation for horizontal position extremum seeking feedback. Feedback performance is characterized by convergence to 1.5% away from maximum intensity at optimal alignment.

The Structuring Principle: Political Socialization and Belief Systems

Science.gov (United States)

Searing, Donald D.; And Others

1973-01-01

Assesses the significance of data on childhood political learning to political theory by testing the structuring principle,'' considered one of the central assumptions of political socialization research. This principle asserts that basic orientations acquired during childhood structure the later learning of specific issue beliefs.'' The…

Principles of fluid-structure interaction

International Nuclear Information System (INIS)

Schumann, U.; Kernforschungszentrum Karlsruhe G.m.b.H.

1981-01-01

Fluid-structure interaction (FSI) is an important physical phenomenon which has attracted significant attention in nuclear reactor safety analysis. Here, simple explanations of the principle effects of FSI are given and illustrated by reference to numerical and experimental results. First, a very simple fluid-structure model is introduced which consists of a spring supported piston closing a fluid filled rigid pipe. The motion of the piston and the fluid is approximately described by one degree of freedom, respectively. Depending on the load frequency and material parameters one finds that the coupled system is characterized by virtual masses and stiffnesses or by the inverse properties which are termed virtual fluidities and compressibilities. Thus the two parts interact as if they are connected in series or in parallel. The two eigenfrequencies of the coupled system enclose the eigenfrequencies of the individual fluid and structure parts. Second, the great importance of Hamilton's principle for derivation of the coupled equations of motion is emphasized. From this principle upper and lower bounds for the effective density of a heterogeneous fluid-solid mixture are deduced. Continuum models for such mixtures contain a virtual density tensor. Finally, we discuss FSI for the case of a loss-of-coolant accident (LOCA) in a pressurized water reactor (PWR) in the first (subcooled) blowdown period. Here, the fluid imposes pressure loadings on internal structures like the core barrel and the motion of these structures influences the fluid motion. Recent experimental results obtained at the HDR are compared with numerical predictions of the FLUX 2-code. The fair agreement confirms that we have well understood the principal effects of FSI. (orig.) [de

On Teaching Thermodynamics

Science.gov (United States)

Debbasch, F.

2011-01-01

The logical structure of classical thermodynamics is presented in a modern, geometrical manner. The first and second law receive clear, operatively oriented statements and the Gibbs free energy extremum principle is fully discussed. Applications relevant to chemistry, such as phase transitions, dilute solutions theory and, in particular, the law…

Curriculum structure: principles and strategy

NARCIS (Netherlands)

Oliver, R.; Kersten, H.; Vinkka-Puhakka, H.; Alpaslan, G.; Bearn, D.; Cema, I.; Delap, E.; Dummer, P.; Goulet, J.P.; Gugushe, T.; Jeniati, E.; Jerolimov, V.; Kotsanos, N.; Krifka, S.; Levy, G.; Neway, M.; Ogawa, T.; Saag, M.; Sidlauskas, A.; Skaleric, U.; Vervoorn, M.; White, D.

2008-01-01

This report provides general guidelines for the structure of a curriculum, followed by specific advice on the principles of learning and teaching, the process of restructuring and change leadership and management. It provides examples of several educational philosophies, including vertical and

The Principle of Structural Reciprocity

DEFF Research Database (Denmark)

Pugnale, Alberto; Parigi, Dario; Kirkegaard, Poul Henning

2011-01-01

This paper deals with the principle of structural reciprocity, considering its origins in both Occidental and Orient culture and aiming to highlight the definition, main peculiarities and interesting aspects of such concept referring to its application to the world of construction. Issues spannin...

Structuring Principles for the Designer

DEFF Research Database (Denmark)

Miller, Thomas Dedenroth; Pedersen, Per Erik Elgård

1998-01-01

This paper suggests a list of structuring principles that support the designer in making alternative concepts for product architectures. Different architectures may support different points of diversification in the product life-cycle. The aim is to balance reuse of resources and reduction...

Numerical Limit Analysis of Precast Concrete Structures

DEFF Research Database (Denmark)

Herfelt, Morten Andersen

Precast concrete elements are widely used in the construction industry as they provide a number of advantages over the conventional in-situ cast concrete structures. Joints cast on the construction site are needed to connect the precast elements, which poses several challenges. Moreover, the curr...... problems are solved efficiently using state-of-the-art solvers. It is concluded that the framework and developed joint models have the potential to enable efficient design of precast concrete structures in the near future......., the current practice is to design the joints as the weakest part of the structure, which makes analysis of the ultimate limit state behaviour by general purpose software difficult and inaccurate. Manual methods of analysis based on limit analysis have been used for several decades. The methods provide...... of the ultimate limit state behaviour. This thesis introduces a framework based on finite element limit analysis, a numerical method based on the same extremum principles as the manual limit analysis. The framework allows for efficient analysis and design in a rigorous manner by use of mathematical optimisation...

Real time optimization of solar powered direct contact membrane distillation based on multivariable extremum seeking

KAUST Repository

Karam, Ayman M.; Laleg-Kirati, Taous-Meriem

2015-01-01

This paper presents a real time optimization scheme for a solar powered direct contact membrane distillation (DCMD) water desalination system. The sun and weather conditions vary and are inconsistent throughout the day. Therefore, the solar powered DCMD feed inlet temperature is never constant, which influences the distilled water flux. The problem of DCMD process optimization has not been studied enough. In this work, the response of the process under various feed inlet temperatures is investigated, which demonstrates the need for an optimal controller. To address this issue, we propose a multivariable Newton-based extremum seeking controller which optimizes the inlet feed and permeate mass flow rates as the feed inlet temperature varies. Results are presented and discussed for a realistic temperature profile.

Real time optimization of solar powered direct contact membrane distillation based on multivariable extremum seeking

KAUST Repository

Karam, Ayman M.

2015-09-21

This paper presents a real time optimization scheme for a solar powered direct contact membrane distillation (DCMD) water desalination system. The sun and weather conditions vary and are inconsistent throughout the day. Therefore, the solar powered DCMD feed inlet temperature is never constant, which influences the distilled water flux. The problem of DCMD process optimization has not been studied enough. In this work, the response of the process under various feed inlet temperatures is investigated, which demonstrates the need for an optimal controller. To address this issue, we propose a multivariable Newton-based extremum seeking controller which optimizes the inlet feed and permeate mass flow rates as the feed inlet temperature varies. Results are presented and discussed for a realistic temperature profile.

Tracking the maximum efficiency point for the FC system based on extremum seeking scheme to control the air flow

International Nuclear Information System (INIS)

Bizon, Nicu

2014-01-01

Highlights: • The Maximum Efficiency Point (MEP) is tracked based on air flow rate. • The proposed Extremum Seeking (ES) control assures high performances. • About 10 kW/s search speed and 99.99% stationary accuracy can be obtained. • The energy efficiency increases with 3–12%, according to the power losses. • The control strategy is robust based on self-optimizing ES scheme proposed. - Abstract: An advanced control of the air compressor for the Proton Exchange Membrane Fuel Cell (PEMFC) system is proposed in this paper based on Extremum Seeking (ES) control scheme. The FC net power is mainly depended on the air and hydrogen flow rate and pressure, and heat and water management. This paper proposes to compute the optimal value for the air flow rate based on the advanced ES control scheme in order to maximize the FC net power. In this way, the Maximum Efficiency Point (MEP) will be tracked in real time, with about 10 kW/s search speed and a stationary accuracy of 0.99. Thus, energy efficiency will be close to the maximum value that can be obtained for a given PEMFC stack and compressor group under dynamic load. It is shown that the MEP tracking allows an increasing of the FC net power with 3–12%, depending on the percentage of the FC power supplied to the compressor and the level of the load power. Simulations shows that the performances mentioned above are effective

Field differential equations for a potential flow from a Hamilton type variational principle

International Nuclear Information System (INIS)

Fierros Palacios, A.

1992-01-01

The same theoretical frame that was used to solve the problem of the field equations for a viscous fluid is utilized in this work. The purpose is to obtain the differential field equations for a potential flow from the Lagrangian formalism as in classical field theory. An action functional is introduced as a space-time integral over a region of three-dimensional Euclidean space, of a Lagrangian density as a function of certain field variables. A Hamilton type extremum action principle is postulated with adequate boundary conditions, and a set of differential field equations is derived. A particular Lagrangian density of the T-V type leads to the wave equation for the velocity potential. (Author)

Algorithm for locating the extremum of a multi-dimensional constrained function and its application to the PPPL Hybrid Study

International Nuclear Information System (INIS)

Bathke, C.

1978-03-01

A description is presented of a general algorithm for locating the extremum of a multi-dimensional constrained function. The algorithm employs a series of techniques dominated by random shrinkage, steepest descent, and adaptive creeping. A discussion follows of the algorithm's application to a ''real world'' problem, namely the optimization of the price of electricity, P/sub eh/, from a hybrid fusion-fission reactor. Upon the basis of comparisons with other optimization schemes of a survey nature, the algorithm is concluded to yield a good approximation to the location of a function's optimum

Structural principles in network glasses

International Nuclear Information System (INIS)

Boolchand, P.

1986-01-01

Substantial progress in decoding the structure of network glasses has taken place in the past few years. Crucial insights into the molecular structure of glasses have emerged by application of Raman bond and Moessbauer site spectroscopy. In this context, the complimentary role of each spectroscopy as a check on the interpretation of the other, is perhaps one of the more significant developments in the field. New advances in the theory of the subject have also taken place. It is thus appropriate to inquire what general principles if any, have emerged on the structure of real glasses. The author reviews some of the principal ideas on the structure of inorganic network glasses with the aid of specific examples. (Auth.)

The principle of finiteness – a guideline for physical laws

International Nuclear Information System (INIS)

Sternlieb, Abraham

2013-01-01

I propose a new principle in physics-the principle of finiteness (FP). It stems from the definition of physics as a science that deals with measurable dimensional physical quantities. Since measurement results including their errors, are always finite, FP postulates that the mathematical formulation of legitimate laws in physics should prevent exactly zero or infinite solutions. I propose finiteness as a postulate, as opposed to a statement whose validity has to be corroborated by, or derived theoretically or experimentally from other facts, theories or principles. Some consequences of FP are discussed, first in general, and then more specifically in the fields of special relativity, quantum mechanics, and quantum gravity. The corrected Lorentz transformations include an additional translation term depending on the minimum length epsilon. The relativistic gamma is replaced by a corrected gamma, that is finite for v=c. To comply with FP, physical laws should include the relevant extremum finite values in their mathematical formulation. An important prediction of FP is that there is a maximum attainable relativistic mass/energy which is the same for all subatomic particles, meaning that there is a maximum theoretical value for cosmic rays energy. The Generalized Uncertainty Principle required by Quantum Gravity is actually a necessary consequence of FP at Planck's scale. Therefore, FP may possibly contribute to the axiomatic foundation of Quantum Gravity.

A generalization of Fermat's principle for classical and quantum systems

Energy Technology Data Exchange (ETDEWEB)

Elsayed, Tarek A., E-mail: T.Elsayed@thphys.uni-heidelberg.de

2014-09-12

Highlights: • Introduces a generalized Fermat principle for many-dimensional dynamical systems. • Deals with the time taken by the system between given initial and final states. • Proposes that if the speed of the system point is constant, the time is an extremum. • Justified for the phase space of harmonic oscillators and the projective Hilbert space. • A counterexample for the motion of a charge in a magnetic field is discussed. - Abstract: The analogy between dynamics and optics had a great influence on the development of the foundations of classical and quantum mechanics. We take this analogy one step further and investigate the validity of Fermat's principle in many-dimensional spaces describing dynamical systems (i.e., the quantum Hilbert space and the classical phase and configuration space). We propose that if the notion of a metric distance is well defined in that space and the velocity of the representative point of the system is an invariant of motion, then a generalized version of Fermat's principle will hold. We substantiate this conjecture for time-independent quantum systems and for a classical system consisting of coupled harmonic oscillators. An exception to this principle is the configuration space of a charged particle in a constant magnetic field; in this case the principle is valid in a frame rotating by half the Larmor frequency, not the stationary lab frame.

A generalization of Fermat's principle for classical and quantum systems

International Nuclear Information System (INIS)

Elsayed, Tarek A.

2014-01-01

Highlights: • Introduces a generalized Fermat principle for many-dimensional dynamical systems. • Deals with the time taken by the system between given initial and final states. • Proposes that if the speed of the system point is constant, the time is an extremum. • Justified for the phase space of harmonic oscillators and the projective Hilbert space. • A counterexample for the motion of a charge in a magnetic field is discussed. - Abstract: The analogy between dynamics and optics had a great influence on the development of the foundations of classical and quantum mechanics. We take this analogy one step further and investigate the validity of Fermat's principle in many-dimensional spaces describing dynamical systems (i.e., the quantum Hilbert space and the classical phase and configuration space). We propose that if the notion of a metric distance is well defined in that space and the velocity of the representative point of the system is an invariant of motion, then a generalized version of Fermat's principle will hold. We substantiate this conjecture for time-independent quantum systems and for a classical system consisting of coupled harmonic oscillators. An exception to this principle is the configuration space of a charged particle in a constant magnetic field; in this case the principle is valid in a frame rotating by half the Larmor frequency, not the stationary lab frame

Protein structure similarity from principle component correlation analysis

Directory of Open Access Journals (Sweden)

Chou James

2006-01-01

Full Text Available Abstract Background Owing to rapid expansion of protein structure databases in recent years, methods of structure comparison are becoming increasingly effective and important in revealing novel information on functional properties of proteins and their roles in the grand scheme of evolutionary biology. Currently, the structural similarity between two proteins is measured by the root-mean-square-deviation (RMSD in their best-superimposed atomic coordinates. RMSD is the golden rule of measuring structural similarity when the structures are nearly identical; it, however, fails to detect the higher order topological similarities in proteins evolved into different shapes. We propose new algorithms for extracting geometrical invariants of proteins that can be effectively used to identify homologous protein structures or topologies in order to quantify both close and remote structural similarities. Results We measure structural similarity between proteins by correlating the principle components of their secondary structure interaction matrix. In our approach, the Principle Component Correlation (PCC analysis, a symmetric interaction matrix for a protein structure is constructed with relationship parameters between secondary elements that can take the form of distance, orientation, or other relevant structural invariants. When using a distance-based construction in the presence or absence of encoded N to C terminal sense, there are strong correlations between the principle components of interaction matrices of structurally or topologically similar proteins. Conclusion The PCC method is extensively tested for protein structures that belong to the same topological class but are significantly different by RMSD measure. The PCC analysis can also differentiate proteins having similar shapes but different topological arrangements. Additionally, we demonstrate that when using two independently defined interaction matrices, comparison of their maximum

Theoretical Analysis for Heat Transfer Optimization in Subcritical Electrothermal Energy Storage Systems

Directory of Open Access Journals (Sweden)

Peng Hu

2017-02-01

Full Text Available Electrothermal energy storage (ETES provides bulk electricity storage based on heat pump and heat engine technologies. A subcritical ETES is described in this paper. Based on the extremum principle of entransy dissipation, a geometry model is developed for heat transfer optimization for subcritical ETES. The exergy during the heat transfer process is deduced in terms of entropy production. The geometry model is validated by the extremum principle of entropy production. The theoretical analysis results show that the extremum principle of entransy dissipation is an effective criterion for the optimization, and the optimum heat transfer for different cases with the same mass flux or pressure has been discussed. The optimum heat transfer can be achieved by adjusting the mass flux and pressure of the working fluid. It also reveals that with the increase of mass flux, there is a minimum exergy in the range under consideration, and the exergy decreases with the increase of the pressure.

On distributed parameter control systems in the abnormal case and in the case of nonoperator equality constraints

Directory of Open Access Journals (Sweden)

Urszula Ledzewicz

1993-01-01

Full Text Available In this paper, a general distributed parameter control problem in Banach spaces with integral cost functional and with given initial and terminal data is considered. An extension of the Dubovitskii-Milyutin method to the case of nonregular operator equality constraints, based on Avakov's generalization of the Lusternik theorem, is presented. This result is applied to obtain an extension of the Extremum Principle for the case of abnormal optimal control problems. Then a version of this problem with nonoperator equality constraints is discussed and the Extremum Principle for this problem is presented.

Balance equations for a viscous fluid from a Hamilton type variational principle

International Nuclear Information System (INIS)

Fierros Palacios, A.

1992-01-01

The partial differential field equations for any viscous fluid are obtained from the Lagrangian formalism as in classical field theory. An action functional is introduced as a space-time integral over a region of three-dimensional Euclidean space, of a Lagrangian density function of certain field variables. A Hamilton type extremum action principle is postulated with adequate boundary conditions, and a set of differential field equations is derived. With an appropriate Lagrangian density of the T-V type, the equation of motion for any viscous fluid is reproduced. A theorem referring to the invariance of the action under time variations lead to the generalized energy balance equation for the viscous fluid and to the energy balance equation proper. The same theoretical approach can be used to solve the problem of potential flow. (Author)

Real-Time Optimization of Organic Rankine Cycle Systems by Extremum-Seeking Control

Directory of Open Access Journals (Sweden)

Andres Hernandez

2016-05-01

Full Text Available In this paper, the optimal operation of a stationary sub-critical 11 kW el organic Rankine cycle (ORC unit for waste heat recovery (WHR applications is investigated, both in terms of energy production and safety conditions. Simulation results of a validated dynamic model of the ORC power unit are used to derive a correlation for the evaporating temperature, which maximizes the power generation for a range of operating conditions. This idea is further extended using a perturbation-based extremum seeking (ES algorithm to identify online the optimal evaporating temperature. Regarding safety conditions, we propose the use of the extended prediction self-adaptive control (EPSAC approach to constrained model predictive control (MPC. Since it uses input/output models for prediction, it avoids the need for state estimators, making it a suitable tool for industrial applications. The performance of the proposed control strategy is compared to PID-like schemes. Results show that EPSAC-MPC is a more effective control strategy, as it allows a safer and more efficient operation of the ORC unit, as it can handle constraints in a natural way, operating close to the boundary conditions where power generation is maximized.

Sliding Mode Extremum Seeking Control Scheme Based on PSO for Maximum Power Point Tracking in Photovoltaic Systems

Directory of Open Access Journals (Sweden)

Her-Terng Yau

2013-01-01

Full Text Available An extremum seeking control (ESC scheme is proposed for maximum power point tracking (MPPT in photovoltaic power generation systems. The robustness of the proposed scheme toward irradiance changes is enhanced by implementing the ESC scheme using a sliding mode control (SMC law. In the proposed approach, the chattering phenomenon caused by high frequency switching is suppressed by means of a sliding layer concept. Moreover, in implementing the proposed controller, the optimal value of the gain constant is determined using a particle swarm optimization (PSO algorithm. The experimental and simulation results show that the proposed PSO-based sliding mode ESC (SMESC control scheme yields a better transient response, steady-state stability, and robustness than traditional MPPT schemes based on gradient detection methods.

Resonance – Journal of Science Education | Indian Academy of ...

Indian Academy of Sciences (India)

Keywords. Variational principle, brachistochrone, tachystoptota, extremum action, Fermat's principle, Euler–Lagrange equation. Abstract. The brachistochrone problem posed by Bernoulli and its solutionhighlights one of the most famous experiments in physicswhich illustrates the variational principle. This pedagogicalstudy ...

Strain-induced structural changes and chemical reactions. 1: Thermomechanical and kinetic models

International Nuclear Information System (INIS)

Levitas, V.I.; Nesterenko, V.F.; Meyers, M.A.

1998-01-01

Strain-induced chemical reactions were observed recently (Nesterenko et al) in experiments in the shear band in both Ti-Si and Nb-Si mixtures. Reactions can start in the solid state or after melting of at least one component. One of the aims is to find theoretically whether there are possible macroscopic mechanisms of mechanical intensification of the above and other chemical reactions due to plastic shear in the solid state. Continuum thermodynamical theory of structural changes with an athermal kinetics, which includes martensitic phase transformations, plastic strain-induced chemical reactions and polymorphic transformations, is developed at finite strains. The theory includes kinematics, criterion of structural change and extremum principle for determination of all unknown variable parameters for the case with neglected elastic strains. Thermodynamically consistent kinetic theory of thermally activated structural changes is suggested. The concept of the effective temperature is introduced which takes into account that temperature can vary significantly (on 1,000 K) during the chemical reactions under consideration. The theory will be applied in Part 2 of the paper for the description of chemical reactions in the shear band

First-principle calculations of the structural, electronic ...

Indian Academy of Sciences (India)

First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ... functional theory (DFT) combined with the quasi-harmonic .... is consistent with Vegard's law which assumes that the lat- tice constant varies .... reflects a charge-transfer effect which is due to the different.

Improved solution for ill-posed linear systems using a constrained optimization ruled by a penalty: evaluation in nuclear medicine tomography

International Nuclear Information System (INIS)

Walrand, Stephan; Jamar, François; Pauwels, Stanislas

2009-01-01

Ill-posed linear systems occur in many different fields. A class of regularization methods, called constrained optimization, aims to determine the extremum of a penalty function whilst constraining an objective function to a likely value. We propose here a novel heuristic way to screen the local extrema satisfying the discrepancy principle. A modified version of the Landweber algorithm is used for the iteration process. After finding a local extremum, a bound is performed to the 'farthest' estimate in the data space still satisfying the discrepancy principle. Afterwards, the modified Landweber algorithm is again applied to find a new local extremum. This bound-iteration process is repeated until a satisfying solution is reached. For evaluation in nuclear medicine tomography, a novel penalty function that preserves the edge steps in the reconstructed solution was evaluated on Monte Carlo simulations and using real SPECT acquisitions as well. Surprisingly, the first bound always provided a significantly better solution in a wide range of statistics

First-principle calculations of structural, electronic, optical, elastic ...

Indian Academy of Sciences (India)

S CHEDDADI

2017-11-28

Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.

General proof of the entropy principle for self-gravitating fluid in f(R) gravity

Energy Technology Data Exchange (ETDEWEB)

Fang, Xiongjun [Department of Physics and Key Laboratory of Low Dimensional Quantum Structures andQuantum Control of Ministry of Education, Hunan Normal University,Changsha, Hunan 410081 (China); Guo, Minyong [Department of Physics, Beijing Normal University,Beijing 100875 (China); Jing, Jiliang [Department of Physics and Key Laboratory of Low Dimensional Quantum Structures andQuantum Control of Ministry of Education, Hunan Normal University,Changsha, Hunan 410081 (China)

2016-08-29

The discussions on the connection between gravity and thermodynamics attract much attention recently. We consider a static self-gravitating perfect fluid system in f(R) gravity, which is an important theory could explain the accelerated expansion of the universe. We first show that the Tolman-Oppenheimer-Volkoff equation of f(R) theories can be obtained by thermodynamical method in spherical symmetric spacetime. Then we prove that the maximum entropy principle is also valid for f(R) gravity in general static spacetimes beyond spherical symmetry. The result shows that if the constraint equation is satisfied and the temperature of fluid obeys Tolmans law, the extrema of total entropy implies other components of gravitational equations. Conversely, if f(R) gravitational equation hold, the total entropy of the fluid should be extremum. Our work suggests a general and solid connection between f(R) gravity and thermodynamics.

Digital Learning Characteristics and Principles of Information Resources Knowledge Structuring

Science.gov (United States)

Belichenko, Margarita; Davidovitch, Nitza; Kravchenko, Yuri

2017-01-01

Analysis of principles knowledge representation in information systems led to the necessity of improving the structuring knowledge. It is caused by the development of software component and new possibilities of information technologies. The article combines methodological aspects of structuring knowledge and effective usage of information…

Self-optimizing control of air-source heat pump with multivariable extremum seeking

International Nuclear Information System (INIS)

Dong, Liujia; Li, Yaoyu; Mu, Baojie; Xiao, Yan

2015-01-01

The air-source heat pump (ASHP) is widely adopted for cooling and heating of residential and commercial buildings. The performance of ASHP can be controlled by several operating variables, such as compressor capacity, condenser fan speed, evaporator fan speed and suction superheat. In practice, the system characteristics can be varied significantly by the variations in ambient condition, operation setpoint, internal thermal load and equipment degradation, which makes it difficult to obtain accurate plant models. As consequence, the model based control strategies for ASHP could limit the achievable energy efficiency. Model-free self-optimizing control strategies are thus more preferable. In this study, a multi-input extremum seeking control (ESC) scheme is proposed for both heating and cooling operation of ASHP. The zone temperature is assumed to be regulated by the compressor capacity, while the expansion valve opening is used to regulate the suction superheat at the given setpoint. The total power consumption of the compressor, the condenser fan and the evaporator fan is measured as input to the ESC, while the ESC controls the evaporator fan speed, the condenser fan speed and the suction superheat setpoint. The proposed scheme is evaluated with a Modelica based dynamic simulation model of ASHP under both cooling and heating modes of operation. Simulation results show the effectiveness of the proposed scheme to achieve the maximum achievable efficiency in a nearly model-free manner. - Highlights: • Multi-input ESC. • Air-source heat pump. • Cooling and heating. • Modelica based model

Maximum Power Point Tracking Control of a Thermoelectric Generation System Using the Extremum Seeking Control Method

Directory of Open Access Journals (Sweden)

Ssennoga Twaha

2017-12-01

Full Text Available This study proposes and implements maximum power Point Tracking (MPPT control on thermoelectric generation system using an extremum seeking control (ESC algorithm. The MPPT is applied to guarantee maximum power extraction from the TEG system. The work has been carried out through modelling of thermoelectric generator/dc-dc converter system using Matlab/Simulink. The effectiveness of ESC technique has been assessed by comparing the results with those of the Perturb and Observe (P&O MPPT method under the same operating conditions. Results indicate that ESC MPPT method extracts more power than the P&O technique, where the output power of ESC technique is higher than that of P&O by 0.47 W or 6.1% at a hot side temperature of 200 °C. It is also noted that the ESC MPPT based model is almost fourfold faster than the P&O method. This is attributed to smaller MPPT circuit of ESC compared to that of P&O, hence we conclude that the ESC MPPT method outperforms the P&O technique.

First principles calculations of structural, electronic and thermal ...

Indian Academy of Sciences (India)

Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...

75 FR 40845 - Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at Structure Fires

Science.gov (United States)

2010-07-14

... NIOSH 141-A] Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at... publication entitled ``Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at... fires in unoccupied structures to using established risk management principles at all structure fires...

Potential thermoelectric material open framework Si24 from a first-principles study

International Nuclear Information System (INIS)

Ouyang, Tao; Zhang, Pei; Xiao, Huaping; Tang, Chao; Li, Jin; He, Chaoyu; Zhong, Jianxin

2017-01-01

Open framework Si 24 is a new synthesis cage-like silicon allotrope with a quasi-direct bandgap and predicted to exhibit outstanding adsorption efficiency, foreshowing the potential applications in the photovoltaic community. In this paper, the thermoelectric property of such new Si structures is investigated by combining first-principles calculation and semiclassical Boltzmann transport theory. The calculations show that the Si 24 possesses a superb Seebeck coefficient, and obviously anisotropic electronic conductivity. Owing to more energy extremums existing in the conduction band region, the power factor of Si 24 in the n-type doping is always better than that in p-type samples. Anisotropic phonon transport property is observed as well in Si 24 with average lattice thermal conductivity of 45.35 W m −1 K −1 at room temperature. Based on the electron relaxation time estimated from the experiment, the thermoelectric figure of merit of Si 24 is found to be as high as 0.69 (n-type doping at 700 K) and 0.51 (p-type doping at 700 K) along the xx crystal direction, which is about two orders of magnitude larger than that of diamond Si ( d -Si). The findings presented in this work shed light on the thermoelectric performance of Si 24 and qualify that such new Si allotrope is a promising platform for achieving the recombination of photovoltaic and thermoelectric technologies together. (paper)

First-principles structures for the close-packed and the 7/2 motif of collagen

DEFF Research Database (Denmark)

Jalkanen, Karl J.; Olsen, Kasper; Knapp-Mohammady, Michaela

2012-01-01

The newly proposed close-packed motif for collagen and the more established 7/2 structure are investigated and compared. First-principles semi-empirical wave function theory and Kohn-Sham density functional theory are applied in the study of these relatively large and complex structures. The stru......The newly proposed close-packed motif for collagen and the more established 7/2 structure are investigated and compared. First-principles semi-empirical wave function theory and Kohn-Sham density functional theory are applied in the study of these relatively large and complex structures...

Principles for structure analysis of carbon nanotubes by HRTEM

Energy Technology Data Exchange (ETDEWEB)

Xudong, Fan; Bursill, L A

1995-10-01

An efficient algorithm is derived for generating all possible seamless carbon nanotube structure models. This makes use of multijugate helical lattices, a concept borrowed from some biological structures. Principles for helicity and structure analysis of carbon nanotubes using high-resolution electron microscopy and image processing techniques are then developed. Applicability is tested on experimentally obtained images. The limitations of this approach are examined. Provided the tubules contain less than three to five layers the individual component layer helicities and the order of assembly may be obtained from the high-resolution many-beam bright - and dark-field image reconstructions. 16 refs., 11 figs.

Principles for structure analysis of carbon nanotubes by HRTEM

International Nuclear Information System (INIS)

Fan Xudong; Bursill, L.A.

1995-01-01

An efficient algorithm is derived for generating all possible seamless carbon nanotube structure models. This makes use of multijugate helical lattices, a concept borrowed from some biological structures. Principles for helicity and structure analysis of carbon nanotubes using high-resolution electron microscopy and image processing techniques are then developed. Applicability is tested on experimentally obtained images. The limitations of this approach are examined. Provided the tubules contain less than three to five layers the individual component layer helicities and the order of assembly may be obtained from the high-resolution many-beam bright - and dark-field image reconstructions. 16 refs., 11 figs

A first principle study of band structure of III-nitride compounds

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

2005-12-15

The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

Some principles of automated control systems construction with project organizational structure

OpenAIRE

Kovalenko, Ihor I.; Puhachenko, Kateryna S.

2013-01-01

The main principles of automated control systems construction with project organizational structures have been considered and the process flow sheet  for organizational systems control has been proposed. The architectural elements of the organizational system have been introduced and described. The instrumental tools of the graphodynamic systems theory have been used for the simulation modeling of hierarchical structures.

Quasicanonical structure of optimal control in constrained discrete systems

Science.gov (United States)

Sieniutycz, S.

2003-06-01

This paper considers discrete processes governed by difference rather than differential equations for the state transformation. The basic question asked is if and when Hamiltonian canonical structures are possible in optimal discrete systems. Considering constrained discrete control, general optimization algorithms are derived that constitute suitable theoretical and computational tools when evaluating extremum properties of constrained physical models. The mathematical basis of the general theory is the Bellman method of dynamic programming (DP) and its extension in the form of the so-called Carathéodory-Boltyanski (CB) stage criterion which allows a variation of the terminal state that is otherwise fixed in the Bellman's method. Two relatively unknown, powerful optimization algorithms are obtained: an unconventional discrete formalism of optimization based on a Hamiltonian for multistage systems with unconstrained intervals of holdup time, and the time interval constrained extension of the formalism. These results are general; namely, one arrives at: the discrete canonical Hamilton equations, maximum principles, and (at the continuous limit of processes with free intervals of time) the classical Hamilton-Jacobi theory along with all basic results of variational calculus. Vast spectrum of applications of the theory is briefly discussed.

Design principle and structure of the ANI data centre

International Nuclear Information System (INIS)

Akopov, N.Z.; Arutyunyan, S.Kh.; Chilingaryan, A.A.; Galfayan, S.Kh.; Matevosyan, V.Kh.; Zazyan, M.Z.

1985-01-01

The design principles and structure of applied statistical programms used for processing the data from the ANI experiments are described. Nonparametric algorithms provide development of high-efficient method for simultaneous analysis of computerized and experimental data, from cosmic ray experiments. Relation data base for unified data storage, protection, renewing and erasuring as well as for fast and convenient information retrieval is considered

Exploring the nucleon structure from first principles of QCD

Energy Technology Data Exchange (ETDEWEB)

Bietenholz, W. [Universidad Nacional Autonoma de Mexico (Mexico). Inst. de Ciencias Nucleares; Cundy, N.; Goeckeler, M. [Regensburg Univ. (DE). Inst. fuer Theoretische Physik] (and others)

2010-04-15

Quantum Chromodynamics (QCD) is generally assumed to be the fundamental theory underlying nuclear physics. In recent years there is progress towards investigating the nucleon structure from first principles of QCD. Although this structure is best revealed in Deep Inelastic Scattering, a consistent analysis has to be performed in a fully non-perturbative scheme. The only known method for this purpose are lattice simulations. We first sketch the ideas of Monte Carlo simulations in lattice gauge theory. Then we comment in particular on the issues of chiral symmetry and operator mixing. Finally we present our results for the Bjorken variable of a single quark, and for the second Nachtmann moment of the nucleon structure functions. (orig.)

Exploring the nucleon structure from first principles of QCD

International Nuclear Information System (INIS)

Bietenholz, W.; Cundy, N.; Goeckeler, M.

2010-04-01

Quantum Chromodynamics (QCD) is generally assumed to be the fundamental theory underlying nuclear physics. In recent years there is progress towards investigating the nucleon structure from first principles of QCD. Although this structure is best revealed in Deep Inelastic Scattering, a consistent analysis has to be performed in a fully non-perturbative scheme. The only known method for this purpose are lattice simulations. We first sketch the ideas of Monte Carlo simulations in lattice gauge theory. Then we comment in particular on the issues of chiral symmetry and operator mixing. Finally we present our results for the Bjorken variable of a single quark, and for the second Nachtmann moment of the nucleon structure functions. (orig.)

Energy-saving control strategy for lighting system based on multivariate extremum seeking with Newton algorithm

International Nuclear Information System (INIS)

Yin, Chun; Dadras, Sara; Huang, Xuegang; Mei, Jun; Malek, Hadi; Cheng, Yuhua

2017-01-01

Highlights: • An energy-saving control strategy is proposed for multi-group lighting sources. • The proposed controller is designed to minimize the light-energy consumption. • It is designed to speed up the convergence rate without increasing the oscillation. • The minimal energy usage is guaranteed, while keeping the desired lighting level. • Experimental results shows the superiorities of the energy-saving control strategy. - Abstract: In recent years, the energy problem has been a universal concern. In order to improve the lighting energy efficiency and reduce the electric energy consumption, this paper develops an energy-saving control strategy for the lighting system with multiple lighting sources. The control strategy presented in this paper includes two parts: a new multivariate extremum seeking control method with Newton algorithm is developed to minimize the light-energy consumption by separately manipulating the brightness of multiple lighting sources, and a proportion-integration-differentiation control approach is adopted to realize the desired lighting level. The proposed scheme can increase the convergence speed of the closed loop system toward the minimum light-energy consumption, meanwhile, the accuracy of the control strategy will be improved. Experimental results illustrate that the light-energy consumption via the proposed method can reach more rapidly to a smaller vicinity of the minimum energy point, so, the lighting energy efficiency is greatly increased accordingly.

Curriculum structure: principles and strategy.

Science.gov (United States)

Oliver, R; Kersten, H; Vinkka-Puhakka, H; Alpasan, G; Bearn, D; Cema, I; Delap, E; Dummer, P; Goulet, J P; Gugushe, T; Jeniati, E; Jerolimov, V; Kotsanos, N; Krifka, S; Levy, G; Neway, M; Ogawa, T; Saag, M; Sidlauskas, A; Skaleric, U; Vervoorn, M; White, D

2008-02-01

This report provides general guidelines for the structure of a curriculum, followed by specific advice on the principles of learning and teaching, the process of restructuring and change leadership and management. It provides examples of several educational philosophies, including vertical and horizontal integration. It discusses the use of competence, learning outcomes, level of degree and assessment and provides a number of recommendations. It does not seek to be prescriptive of time allocation to disciplines within a curriculum. Although this report has been written primarily for those who will develop an undergraduate curriculum, the information may be sufficiently generic to apply to the recent development in graduate entry ('shortened dental' or 'accelerated') courses and to postgraduate degree planning and higher education certificate or diploma courses for other dental care professionals (auxiliaries). The report may have a European bias as progress is made to converge and enhance educational standards in 29 countries with different educational approaches - a microcosm of global collaboration.

State vector labelling problem: a review of structural principles

International Nuclear Information System (INIS)

Louck, J.D.

1976-01-01

The technique of labeling state vectors by use of the simultaneous eigenvalues of a complete set of commuting Hermitian operators stems from the early days of quantum theory. In sharp contrast to the classical method, there stands the nonorthogonal bases methods of Moshinsky and Bargmann and the null space methods of Biedenharn and Louck. The structural principles underlying these various methods are presented and discussed. 2 figures

Electronic structure and ionicity of actinide oxides from first principles

DEFF Research Database (Denmark)

Petit, Leon; Svane, Axel; Szotek, Z.

2010-01-01

The ground-state electronic structures of the actinide oxides AO, A2O3, and AO2 (A=U, Np, Pu, Am, Cm, Bk, and Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density approximation. Emphasis is put on the degree of f-electron localization, whi...

Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

International Nuclear Information System (INIS)

Zhan, Chang-Guo; Dixon, David A.

2001-01-01

The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

Pressure induced structural phase transition of OsB2: First-principles calculations

International Nuclear Information System (INIS)

Ren Fengzhu; Wang Yuanxu; Lo, V.C.

2010-01-01

Orthorhombic OsB 2 was synthesized at 1000 deg. C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2 . An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3 /mmc structure (high-pressure phase) is stable for OsB 2 . We expect the phase transition can be further confirmed by the experimental work. - Abstract: Graphical Abstract Legend (TOC Figure): Table of Contents Figure Pressure induced structural phase transition from the orthorhombic structure to the hexagonal one for OsB 2 takes place under 10.8 GPa (0 K), 10.35 GPa (300, 1000 K) by the first-principles predictions.

Improved hybrid optimization algorithm for 3D protein structure prediction.

Science.gov (United States)

Zhou, Changjun; Hou, Caixia; Wei, Xiaopeng; Zhang, Qiang

2014-07-01

A new improved hybrid optimization algorithm - PGATS algorithm, which is based on toy off-lattice model, is presented for dealing with three-dimensional protein structure prediction problems. The algorithm combines the particle swarm optimization (PSO), genetic algorithm (GA), and tabu search (TS) algorithms. Otherwise, we also take some different improved strategies. The factor of stochastic disturbance is joined in the particle swarm optimization to improve the search ability; the operations of crossover and mutation that are in the genetic algorithm are changed to a kind of random liner method; at last tabu search algorithm is improved by appending a mutation operator. Through the combination of a variety of strategies and algorithms, the protein structure prediction (PSP) in a 3D off-lattice model is achieved. The PSP problem is an NP-hard problem, but the problem can be attributed to a global optimization problem of multi-extremum and multi-parameters. This is the theoretical principle of the hybrid optimization algorithm that is proposed in this paper. The algorithm combines local search and global search, which overcomes the shortcoming of a single algorithm, giving full play to the advantage of each algorithm. In the current universal standard sequences, Fibonacci sequences and real protein sequences are certified. Experiments show that the proposed new method outperforms single algorithms on the accuracy of calculating the protein sequence energy value, which is proved to be an effective way to predict the structure of proteins.

The organizational structure and governing principles of the Food and Drug Administration's Mini-Sentinel pilot program.

Science.gov (United States)

Forrow, Susan; Campion, Daniel M; Herrinton, Lisa J; Nair, Vinit P; Robb, Melissa A; Wilson, Marcus; Platt, Richard

2012-01-01

The US Food and Drug Administration's Mini-Sentinel pilot program is developing an organizational structure as well as principles and policies to govern its operations. These will inform the structure and function of the eventual Sentinel System. Mini-Sentinel is a collaboration that includes 25 participating institutions. We describe the program's current organizational structure and its major principles and policies. The organization includes a coordinating center with program leadership provided by a principal investigator; a planning board and subcommittees; an operations center; and data, methods, and protocol cores. Ad hoc workgroups are created as needed. A privacy panel advises about protection of individual health information. Principles and policies are intended to ensure that Mini-Sentinel conforms to the principles of fair information practices, protects the privacy of individual health information, maintains the security and integrity of data, assures the confidentiality of proprietary information, provides accurate and timely communications, prevents or manages conflicts of interest, and preserves respect for intellectual property rights. Copyright © 2012 John Wiley & Sons, Ltd.

First-principles calculation of the structural stability of 6d transition metals

International Nuclear Information System (INIS)

Oestlin, A.; Vitos, L.

2011-01-01

The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.

Crystal structure of Earth's inner core: A first-principles study

Science.gov (United States)

Moustafa, S. G.; Schultz, A. J.; Zurek, E.; Kofke, D. A.

2017-12-01

Since the detection of the Earth's solid inner core (IC) by Lehmann in 1936, its composition and crystal structure (which are essential to understand Earth's evolution) have been controversial. While seismological measurements (e.g. PREM) can give a robust estimation of the density, pressure, and elasticity of the IC, they cannot be directly used to determine its composition and/or crystal structure. Experimentally, reaching the extreme IC conditions ( 330 GPa and 6000 K) and getting reliable measurements is very challenging. First-principles calculations provide a viable alternative that can work as a powerful investigative tool. Although several attempts have been made to assess phase stability at IC conditions computationally, they often use a low level of theory for electronic structure (e.g., classical force-field), adopt approximate methods (e.g., quasiharmonic approximation, fixed hcp-c/a), or do not consider finite-size effects. The study of phase stability using accurate first-principles methods is hampered in part by the difficulty of computing the free energy (FE), the central thermodynamic quantity that determines stability, while including anharmonic and finite-size effects. Additional difficulty related to the IC in particular is introduced by the dynamical instability of one of the IC candidate structures (bcc) at low temperature. Recently [1-3], we introduced a novel method (denoted as "harmonically mapped averaging", or HMA) to efficiently measure anharmonic properties (e.g. FE, pressure, elastic modulus) by molecular simulation, yielding orders of magnitude CPU speedup compared to conventional methods. We have applied this method to the hcp candidate phase of iron at the IC conditions, obtaining first-principles anharmonic FE values with unprecedented accuracy and precision [4]. We have now completed and report HMA calculations to assess the phase stability of all IC candidate phases (fcc/hcp/bcc). This knowledge is the prerequisite for

Kopernik, Einstein and evolution of a logic structure of relativity principle

International Nuclear Information System (INIS)

Kruczek, W.

1986-01-01

This paper shown that the development of physics as a logic structure was begun by Mikolaj Kopernik. It was consequently presented that the whole period of physic evolution, since Kopernik times through Einstein and also later, was determined by the relativity principle. That principle in this primary version was used for scienific justification of heliocentric system. As a consequence it caused the development of research on the motion, the time and the space (Gallileo, Newton and others). The article presents successive stages of the evolution of those motions, explaining the difference between Einstein's and Poincare's interpretation of them. The methodologic background of Einstein's measuring procedures was also explained. 10 refs., 7 figs. (author)

Rotational stellar structures based on the Lagrangian variational principle

International Nuclear Information System (INIS)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Yamada, Shoichi

2017-01-01

A new method for multi-dimensional stellar structures is proposed in this study. As for stellar evolution calculations, the Heney method is the defacto standard now, but basically assumed to be spherical symmetric. It is one of the difficulties for deformed stellar-evolution calculations to trace the potentially complex movements of each fluid element. On the other hand, our new method is very suitable to follow such movements, since it is based on the Lagrange coordinate. This scheme is also based on the variational principle, which is adopted to the studies for the pasta structures inside of neutron stars. Our scheme could be a major break through for evolution calculations of any types of deformed stars: proto-planets, proto-stars, and proto-neutron stars, etc. (paper)

Rotational stellar structures based on the Lagrangian variational principle

Science.gov (United States)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Yamada, Shoichi

2017-06-01

A new method for multi-dimensional stellar structures is proposed in this study. As for stellar evolution calculations, the Heney method is the defacto standard now, but basically assumed to be spherical symmetric. It is one of the difficulties for deformed stellar-evolution calculations to trace the potentially complex movements of each fluid element. On the other hand, our new method is very suitable to follow such movements, since it is based on the Lagrange coordinate. This scheme is also based on the variational principle, which is adopted to the studies for the pasta structures inside of neutron stars. Our scheme could be a major break through for evolution calculations of any types of deformed stars: proto-planets, proto-stars, and proto-neutron stars, etc.

Working principle and structure characteristics analysis of the reactivity control drive mechanism

International Nuclear Information System (INIS)

Zhao Tianyu; Huang Zhiyong; Chen Feng; He Xuedong

2010-01-01

The startup, power regulation and safety shutdown of the nuclear reactor are operated by the reactivity control devices. Reactivity control drive mechanism is a key mechanical transmission component, which directly control the location of the neutron absorber in the core. Its working condition is complex, and its service life should be long., which requires high reliability. PWR as well as newly developed different type of reactors have different control devices drive mechanism. This paper mainly do analysis and comparison about the working environment, mechanical transmission principle, structure, performance, service life and other aspects of PWR, HTR control devices drive mechanism. In addition, this paper is also based on the working principles of reactive control devices drive mechanism, also consider the trends of its design and test verification by the international countries, and discussed the method and feasibility of improving and perfecting the structure and function of drive mechanism. (authors)

Structural and electronic phase transitions of ThS2 from first-principles calculations

International Nuclear Information System (INIS)

Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi

2016-01-01

Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS_2, which may play an important role in the next generation nuclear energy fuel technology.

First -principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2

NARCIS (Netherlands)

van Setten, Michiel J.; de Wijs, Gilles A.; Brocks, G.

2008-01-01

Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate BeBH42. From total energy calculations, we show that—in contrast to the

Finite element analysis of an inflatable torus considering air mass structural element

Science.gov (United States)

Gajbhiye, S. C.; Upadhyay, S. H.; Harsha, S. P.

2014-01-01

Inflatable structures, also known as gossamer structures, are at high boom in the current space technology due to their low mass and compact size comparing to the traditional spacecraft designing. Internal pressure becomes the major source of strength and rigidity, essentially stiffen the structure. However, inflatable space based membrane structure are at high risk to the vibration disturbance due to their low structural stiffness and material damping. Hence, the vibration modes of the structure should be known to a high degree of accuracy in order to provide better control authority. In the past, most of the studies conducted on the vibration analysis of gossamer structures used inaccurate or approximate theories in modeling the internal pressure. The toroidal shaped structure is one of the important key element in space application, helps to support the reflector in space application. This paper discusses the finite-element analysis of an inflated torus. The eigen-frequencies are obtained via three-dimensional small-strain elasticity theory, based on extremum energy principle. The two finite-element model (model-1 and model-2) have cases have been generated using a commercial finite-element package. The structure model-1 with shell element and model-2 with the combination of the mass of enclosed fluid (air) added to the shell elements have been taken for the study. The model-1 is computed with present analytical approach to understand the convergence rate and the accuracy. The convergence study is made available for the symmetric modes and anti-symmetric modes about the centroidal-axis plane, meeting the eigen-frequencies of an inflatable torus with the circular cross section. The structural model-2 is introduced with air mass element and analyzed its eigen-frequency with different aspect ratio and mode shape response using in-plane and out-plane loading condition are studied.

Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

International Nuclear Information System (INIS)

Mizoguchi, Teruyasu

2011-01-01

In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

Site-specific electronic structure analysis by channeling EELS and first-principles calculations.

Science.gov (United States)

Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao

2006-01-01

Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.

First-principles assessment of potential ultrafast laser-induced structural transition in Ni

Energy Technology Data Exchange (ETDEWEB)

Bévillon, E.; Colombier, J.P., E-mail: jean.philippe.colombier@univ-st-etienne.fr; Stoian, R.

2016-06-30

Highlights: • First-principles theory calculations in nonequilibrium conditions. • Electronic temperatures fully and consistently taken into account. • Evaluation of an ultrafast laser-induced solid-to-solid transition in Ni. • Relative energies, phonon spectra and energy path are evaluated. • Discussion on the generation of non-thermal forces in metals. - Abstract: The possibility to trigger ultrafast solid-to-solid transitions in transition metals under femtosecond laser irradiation is investigated by means of first-principles calculations. Electronic heating can drastically modify screening, charge distribution and atomic binding features, potentially determining new structural relaxation paths in the solid phase, before thermodynamic solid-to-liquid transformations set in. Consequently, we evaluate here the effect of electronic excitation on structural stability and conditions for structural transitions. Ni is chosen as a case study for the probability of a solid transition, and the stability of its FCC phase is compared to the non-standard HCP structure while accounting for the heating of the electronic subsystem. From a phonon spectra analysis, we show that the thermodynamic stability order reverses at an electronic temperature of around 10{sup 4} K. Both structures exhibit a dynamic stability, indicating they present a metastability depending on the heating. However, the general hardening of phonon modes with the increase of the electronic temperature points out that no transformation will occur, as confirmed by the study of a typical FCC to HCP diffusionless transformation path, showing an increasing energy barrier. Finally, based on electronic density of states interpretation, the tendency of different metal categories to undergo or not an ultrafast laser-induced structural transition is discussed.

Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials

International Nuclear Information System (INIS)

Klepeis, J E

2005-01-01

The purpose of this paper is to provide an introduction for non-experts to first-principles electronic structure methods that are widely used in the field of condensed-matter physics, including applications to actinide materials. The methods I describe are based on density functional theory (DFT) within the local density approximation (LDA) and the generalized gradient approximation (GGA). In addition to explaining the meaning of this terminology I also describe the underlying theory itself in some detail in order to enable a better understanding of the relative strengths and weaknesses of the methods. I briefly mention some particular numerical implementations of DFT, including the linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods, as well as general methodologies that go beyond DFT and specifically address some of the weaknesses of the theory. The last third of the paper is devoted to a few selected applications that illustrate the ideas discussed in the first two-thirds. In particular, I conclude by addressing the current controversy regarding magnetic DFT calculations for actinide materials. Throughout this paper particular emphasis is placed on providing the appropriate background to enable the non-expert to gain a better appreciation of the application of first-principles electronic structure methods to the study of actinide and other materials

Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

Energy Technology Data Exchange (ETDEWEB)

Gao, Bo [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); Wang, Jianyun [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Lv, Jian [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Gao, Xingyu [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Zhao, Yafan [CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Wang, Yanchao, E-mail: wyc@calypso.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Song, Haifeng, E-mail: song_haifeng@iapcm.ac.cn [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Ma, Yanming [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China)

2017-01-30

Highlights: • Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM. • A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM. • The calculated work function change is agreement with experimental value. - Abstract: The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0 ML). Furthermore, on basis of our predicted SFCC + SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0 ML, in which adsorbed O atoms occupy the SFCC + SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCC + SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5 ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.

First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

KAUST Repository

Noor, Naveed Ahmed; Ikram, Nazma; Ali, Sana Zulfiqar; Nazir, Safdar; Alay-E-Abbas, Syed Muhammad; Shaukat, Ali

2010-01-01

Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS

Electronic structure of B-doped diamond: A first-principles study

Directory of Open Access Journals (Sweden)

T. Oguchi

2006-01-01

Full Text Available Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5–3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experimental features in recent photoemission and X-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site

Synchronous machines. General principles and structures; Machines synchrones. Principes generaux et structures

Energy Technology Data Exchange (ETDEWEB)

Ben Ahmed, H.; Feld, G.; Multon, B. [Ecole Normale Superieure de Cachan, Lab. SATIE, Systemes et Applications des Technologies de l' Information et de l' Energie, UMR CNRS 8029, 94 (France); Bernard, N. [Institut Universitaire de Saint-Nazaire, Institut de Recherche en Electrotechnique et Electronique de Nantes Atlantique (IREENA), 44 - Nantes (France)

2005-10-01

Power generation is mainly performed by synchronous rotating machines which consume about a third of the world primary energy. Electric motors used in industrial applications convert about two thirds of this electricity. Therefore, synchronous machines are present everywhere at different scales, from micro-actuators of few micro-watts to thermo-mechanical production units of more than 1 GW, and represent a large variety of structures which have in common the synchronism between the frequency of the power supply currents and the relative movement of the fixed part with respect to the mobile part. Since several decades, these machines are more and more used as variable speed motors with permanent magnets. The advances in power electronics have contributed to the widening of their use in various applications with a huge range of powers. This article presents the general principle of operation of electromechanical converters of synchronous type: 1 - electromechanical conversion in electromagnetic systems: basic laws and elementary structures (elementary structure, energy conversion cycle, case of a system working in linear magnetic regime), rotating fields structure (magneto-motive force and Ferraris theorem, superficial air gap permeance, air gap magnetic induction, case of a permanent magnet inductor, magnetic energy and electromagnetic torque, conditions for reaching a non-null average torque, application to common cases); 2 - constitution, operation modes and efficiency: constitution and main types of synchronous machines, efficiency - analysis by similarity laws (other expression of the electromagnetic torque, thermal limitation in permanent regime, scale effects, effect of pole pairs number, examples of efficiencies and domains of use), operation modes. (J.S.)

PBMR phase 1 study: Seismic and structural design consideration - An overview of principles

International Nuclear Information System (INIS)

Wium, D.J.W.

1997-01-01

This paper briefly reviews the principles involved in the planning and design of the proposed facility to cater for seismic and structural loads. The conceptual layout is discussed, as well as the different load characteristics and scenarios. An outline is given of model used to estimate the seismic loads, whereafter the different analytical models are discussed. (author)

Novel phases of lithium-aluminum binaries from first-principles structural search

Energy Technology Data Exchange (ETDEWEB)

Sarmiento-Pérez, Rafael; Cerqueira, Tiago F. T.; Botti, Silvana; Marques, Miguel A. L., E-mail: marques@tddft.org [Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France); Valencia-Jaime, Irais [Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France); Centro de Investigación y Estudios Avanzados del IPN, MX-76230 Querétaro (Mexico); Amsler, Maximilian; Goedecker, Stefan [Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland); Romero, Aldo H. [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

2015-01-14

Intermetallic Li–Al compounds are on the one hand key materials for light-weight engineering, and on the other hand, they have been proposed for high-capacity electrodes for Li batteries. We determine from first-principles the phase diagram of Li–Al binary crystals using the minima hopping structural prediction method. Beside reproducing the experimentally reported phases (LiAl, Li{sub 3}Al{sub 2}, Li{sub 9}Al{sub 4}, LiAl{sub 3}, and Li{sub 2}Al), we unveil a structural variety larger than expected by discovering six unreported binary phases likely to be thermodynamically stable. Finally, we discuss the behavior of the elastic constants and of the electric potential profile of all Li–Al stable compounds as a function of their stoichiometry.

First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Science.gov (United States)

Lee, Joohwi; Ikeda, Yuji; Tanaka, Isao

2017-11-01

Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.

A structured policy review of the principles of professional self-regulation.

Science.gov (United States)

Benton, D C; González-Jurado, M A; Beneit-Montesinos, J V

2013-03-01

The International Council of Nurses (ICN) has, for many years, based its work on professional self-regulation on a set of 12 principles. These principles are research based and were identified nearly three decades ago. ICN has conducted a number of reviews of the principles; however, changes have been minimal. In the past 5-10 years, a number of authors and governments, often as part of the review of regulatory systems, have started to propose principles to guide the way regulatory frameworks are designed and implemented. These principles vary in number and content. This study examines the current policy literature on principle-based regulation and compares this with the set of principles advocated by the ICN. A systematic search of the literature on principle-based regulation is used as the basis for a qualitative thematic analysis to compare and contrast the 12 principles of self-regulation with more recently published work. A mapping of terms based on a detailed description of the principles used in the various research and policy documents was generated. This mapping forms the basis of a critique of the current ICN principles. A professional self-regulation advocated by the ICN were identified. A revised and extended set of 13 principles is needed if contemporary developments in the field of regulatory frameworks are to be accommodated. These revised principles should be considered for adoption by the ICN to underpin their advocacy work on professional self-regulation. © 2013 The Authors. International Nursing Review © 2013 International Council of Nurses.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

Science.gov (United States)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

First principle study of structural, electronic and magnetic properties of zigzag boron nitride nanoribbon: Role of vacancies

Energy Technology Data Exchange (ETDEWEB)

Kumar, Arun [Department of Physics, Govt. College Banjar, Kullu, Himanchal Pradesh, 175123 India (India); Bahadur, Amar, E-mail: abr.phys@gmail.com [Department of Physics, Kamla Nehru Institute of Physical and Social Sciences, Sultanpur, Uttar Pradesh, 228118 India (India); Mishra, Madhukar [Department of Physics, Birla Institute of Technology and Science, Pilani, Rajasthan, 333031 India (India); Vasudeva, Neena [Department of Physics, S. V. G. College, Ghumarwin, Bilaspur, Himanchal Pradesh, 1714021 India (India)

2015-05-15

We study the effect of vacancies on the structural, electronic and magnetic properties of zigzag boron nitride nanoribbon (ZBNNR) by using first principle calculations. We find that the shift of the vacancies with respect to the ribbon edges causes change in the structural geometry, electronic structure and magnetization of ZBNNR. These vacancies also produce band gap modulation and consequently results the magnetization of ZBNNR.

Variation Principles and Applications in the Study of Cell Structure and Aging

Science.gov (United States)

Economos, Angelos C.; Miquel, Jaime; Ballard, Ralph C.; Johnson, John E., Jr.

1981-01-01

In this report we have attempted to show that "some reality lies concealed in biological variation". This "reality" has its principles, laws, mechanisms, and rules, only a few of which we have sketched. A related idea we pursued was that important information may be lost in the process of ignoring frequency distributions of physiological variables (as is customary in experimental physiology and gerontology). We suggested that it may be advantageous to expand one's "statistical field of vision" beyond simple averages +/- standard deviations. Indeed, frequency distribution analysis may make visible some hidden information not evident from a simple qualitative analysis, particularly when the effect of some external factor or condition (e.g., aging, dietary chemicals) is being investigated. This was clearly illustrated by the application of distribution analysis in the study of variation in mouse liver cellular and fine structure, and may be true of fine structural studies in general. In living systems, structure and function interact in a dynamic way; they are "inseparable," unlike in technological systems or machines. Changes in fine structure therefore reflect changes in function. If such changes do not exceed a certain physiologic range, a quantitative analysis of structure will provide valuable information on quantitative changes in function that may not be possible or easy to measure directly. Because there is a large inherent variation in fine structure of cells in a given organ of an individual and among individuals, changes in fine structure can be analyzed only by studying frequency distribution curves of various structural characteristics (dimensions). Simple averages +/- S.D. do not in general reveal all information on the effect of a certain factor, because often this effect is not uniform; on the contrary, this will be apparent from distribution analysis because the form of the curves will be affected. We have also attempted to show in this chapter that

A mechanical design principle for tissue structure and function in the airway tree.

Science.gov (United States)

LaPrad, Adam S; Lutchen, Kenneth R; Suki, Béla

2013-01-01

With every breath, the dynamically changing mechanical pressures must work in unison with the cells and soft tissue structures of the lung to permit air to efficiently traverse the airway tree and undergo gas exchange in the alveoli. The influence of mechanics on cell and tissue function is becoming apparent, raising the question: how does the airway tree co-exist within its mechanical environment to maintain normal cell function throughout its branching structure of diminishing dimensions? We introduce a new mechanical design principle for the conducting airway tree in which mechanotransduction at the level of cells is driven to orchestrate airway wall structural changes that can best maintain a preferred mechanical microenvironment. To support this principle, we report in vitro radius-transmural pressure relations for a range of airway radii obtained from healthy bovine lungs and model the data using a strain energy function together with a thick-walled cylinder description. From this framework, we estimate circumferential stresses and incremental Young's moduli throughout the airway tree. Our results indicate that the conducting airways consistently operate within a preferred mechanical homeostatic state, termed mechanical homeostasis, that is characterized by a narrow range of circumferential stresses and Young's moduli. This mechanical homeostatic state is maintained for all airways throughout the tree via airway wall dimensional and mechanical relationships. As a consequence, cells within the airway walls throughout the airway tree experience similar oscillatory strains during breathing that are much smaller than previously thought. Finally, we discuss the potential implications of how the maintenance of mechanical homeostasis, while facilitating healthy tissue-level alterations necessary for maturation, may lead to airway wall structural changes capable of chronic asthma.

A mechanical design principle for tissue structure and function in the airway tree.

Directory of Open Access Journals (Sweden)

Adam S LaPrad

Full Text Available With every breath, the dynamically changing mechanical pressures must work in unison with the cells and soft tissue structures of the lung to permit air to efficiently traverse the airway tree and undergo gas exchange in the alveoli. The influence of mechanics on cell and tissue function is becoming apparent, raising the question: how does the airway tree co-exist within its mechanical environment to maintain normal cell function throughout its branching structure of diminishing dimensions? We introduce a new mechanical design principle for the conducting airway tree in which mechanotransduction at the level of cells is driven to orchestrate airway wall structural changes that can best maintain a preferred mechanical microenvironment. To support this principle, we report in vitro radius-transmural pressure relations for a range of airway radii obtained from healthy bovine lungs and model the data using a strain energy function together with a thick-walled cylinder description. From this framework, we estimate circumferential stresses and incremental Young's moduli throughout the airway tree. Our results indicate that the conducting airways consistently operate within a preferred mechanical homeostatic state, termed mechanical homeostasis, that is characterized by a narrow range of circumferential stresses and Young's moduli. This mechanical homeostatic state is maintained for all airways throughout the tree via airway wall dimensional and mechanical relationships. As a consequence, cells within the airway walls throughout the airway tree experience similar oscillatory strains during breathing that are much smaller than previously thought. Finally, we discuss the potential implications of how the maintenance of mechanical homeostasis, while facilitating healthy tissue-level alterations necessary for maturation, may lead to airway wall structural changes capable of chronic asthma.

A first principles investigation of the electronic structure of actinide oxides

DEFF Research Database (Denmark)

Petit, Leon; Svane, Axel; Szotek, Zdzislawa

2010-01-01

The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations using the selfinteraction corrected local spin-density approximation. Our study reveals a strong link between preferred oxidation number...... and degree of localization. The ionic nature of the actinide oxides emerges from the fact that those oxides where the ground state is calculated to be metallic do not exist in nature, as the corresponding delocalized f-states favour the accommodation of additional O atoms into the crystal lattice....

A first-principles study of the electronic structure and stability of Be(BH4)2

NARCIS (Netherlands)

Setten, M.J. van; Wijs, G.A. de; Brocks, G.

2007-01-01

Alanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic structure and the energetics of beryllium boranate, Be(BH4)2. From total energy calculations we show that - in contrast to

Babinet's principle and the band structure of surface waves on patterned metal arrays

Science.gov (United States)

Edmunds, J. D.; Taylor, M. C.; Hibbins, A. P.; Sambles, J. R.; Youngs, I. J.

2010-05-01

The microwave response of an array of square metal patches and its complementary structure, an array of square holes, has been experimentally studied. The resonant phenomena, which yield either enhanced transmission or reflection, are attributed to the excitation of diffractively coupled surface waves. The band structure of these surface modes has been quantified for both p-(transverse magnetic) and s-(transverse electric) polarized radiation and is found to be dependent on the periodicity of the electric and magnetic fields on resonance. The results are in excellent accord with predictions from finite element method modeling and the electromagnetic form of Babinet's principle [Babinet, C. R. Acad. Sci. 4, 638 (1837)].

Babinet's principle and the band structure of surface waves on patterned metal arrays

International Nuclear Information System (INIS)

Edmunds, J. D.; Taylor, M. C.; Hibbins, A. P.; Sambles, J. R.; Youngs, I. J.

2010-01-01

The microwave response of an array of square metal patches and its complementary structure, an array of square holes, has been experimentally studied. The resonant phenomena, which yield either enhanced transmission or reflection, are attributed to the excitation of diffractively coupled surface waves. The band structure of these surface modes has been quantified for both p-(transverse magnetic) and s-(transverse electric) polarized radiation and is found to be dependent on the periodicity of the electric and magnetic fields on resonance. The results are in excellent accord with predictions from finite element method modeling and the electromagnetic form of Babinet's principle [Babinet, C. R. Acad. Sci. 4, 638 (1837)].

Algorithmic Principles of Mathematical Programming

NARCIS (Netherlands)

Faigle, Ulrich; Kern, Walter; Still, Georg

2002-01-01

Algorithmic Principles of Mathematical Programming investigates the mathematical structures and principles underlying the design of efficient algorithms for optimization problems. Recent advances in algorithmic theory have shown that the traditionally separate areas of discrete optimization, linear

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

Science.gov (United States)

Sun, Geng; Sautet, Philippe

2018-02-28

Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt 13 cluster under a pressure of hydrogen, we show from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. The catalyst is fluxional with an ensemble of metastable structures energetically accessible at reaction conditions. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure. In order to reduce the computational cost of density functional calculations, a high dimensional neural network potential is employed to accelerate the exploration. The presence and influence of LEME structures during catalysis is discussed by the example of H covered Pt 13 clusters for two reactions of major importance: hydrogen evolution reaction and methane activation. The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt 13 clusters, these metastable structures can exhibit high activity and dominate the observed activity due to their unique electronic or structural properties. This underlines the necessity of thoroughly exploring the LEME structures in catalysis simulations. The approach enables one to systematically address the impact of isomers in catalysis studies, taking into account the high adsorbate coverage induced by reaction conditions.

First principles study of structural, electronic and optical properties of KCl crystal

International Nuclear Information System (INIS)

Chen, Z.J.; Xiao, H.Y.; Zu, X.T.

2006-01-01

The structural, electronic and optical properties of KCl crystal in B1, B2, B3 and T1 structures have been systematically studied using first-principle pseudopotential calculations. In addition, pressure-induced phase transition has also been investigated. It was found that when the pressure is below 2.8 GPa, the B1 structure is the most stable. Above 2.8 GPa KCl crystal will undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement. Our results also suggested that at about 1.2 GPa structural phase transition from B3 to T1 will occur. When the pressure arrives at 39.9 GPa, the phase transition will occur from B2 to T1. In addition, we found KCl Crystal has indirect band gap in B2 structure and direct band gap in B1, B3 and T1 structures. The band gap value is the smallest in the T1 structure and is the largest in the B1 and B3 structures. Our calculations are found to be in good agreement with available experimental and theoretical results. The dielectric function and energy loss function of KCl crystal in four structures (B1, B2, B3 and T1) have been calculated as well as the anisotropy of the optical properties of KCl crystal in T1 structure

Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation.

Science.gov (United States)

Berger, Robert F

2018-02-09

In the current decade, perovskite solar cell research has emerged as a remarkably active, promising, and rapidly developing field. Alongside breakthroughs in synthesis and device engineering, halide perovskite photovoltaic materials have been the subject of predictive and explanatory computational work. In this Minireview, we focus on a subset of this computation: density functional theory (DFT)-based work highlighting the ways in which the electronic structure and band gap of this class of materials can be tuned via changes in atomic structure. We distill this body of computational literature into a set of underlying design principles for the band gap engineering of these materials, and rationalize these principles from the viewpoint of band-edge orbital character. We hope that this perspective provides guidance and insight toward the rational design and continued improvement of perovskite photovoltaics. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural design principles of complex bird songs: a network-based approach.

Directory of Open Access Journals (Sweden)

Kazutoshi Sasahara

Full Text Available Bird songs are acoustic communication signals primarily used in male-male aggression and in male-female attraction. These are often monotonous patterns composed of a few phrases, yet some birds have extremely complex songs with a large phrase repertoire, organized in non-random fashion with discernible patterns. Since structure is typically associated with function, the structures of complex bird songs provide important clues to the evolution of animal communication systems. Here we propose an efficient network-based approach to explore structural design principles of complex bird songs, in which the song networks--transition relationships among different phrases and the related structural measures--are employed. We demonstrate how this approach works with an example using California Thrasher songs, which are sequences of highly varied phrases delivered in succession over several minutes. These songs display two distinct features: a large phrase repertoire with a 'small-world' architecture, in which subsets of phrases are highly grouped and linked with a short average path length; and a balanced transition diversity amongst phrases, in which deterministic and non-deterministic transition patterns are moderately mixed. We explore the robustness of this approach with variations in sample size and the amount of noise. Our approach enables a more quantitative study of global and local structural properties of complex bird songs than has been possible to date.

Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications.

Science.gov (United States)

Barthlott, W; Mail, M; Neinhuis, C

2016-08-06

A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing.This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).

Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications

Science.gov (United States)

Mail, M.; Neinhuis, C.

2016-01-01

A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing. This article is part of the themed issue ‘Bioinspired hierarchically structured surfaces for green science’. PMID:27354736

Interplay between Appearance and Disappearance Channels for Precision Measurements of θ₂₃ and δ

Energy Technology Data Exchange (ETDEWEB)

Coloma, Pilar; Minakata, Hisakazu; Parke, Stephen J.

2014-11-01

We discuss how the CP violating phase δ and the mixing angle θ₂₃ can be measured precisely in an environment where there are strong correlations between them. This is achieved by paying special attention to the mutual roles and the interplay between the appearance and the disappearance channels in long-baseline neutrino oscillation experiments. We analyze and clarify the general structure of the θ₂₃ - θ₁₃ - δ degeneracy for both the appearance and disappearance channels in a more complete fashion than what has previously been discussed in the literature. A full understanding of this degeneracy is of vital importance if θ₂₃ is close to maximal mixing. The relative importance between the appearance and disappearance channels depends upon the particular setup and how close to maximal mixing Nature has chosen the value for θ₂₃. For facilities that operate with a narrow band beam or a wide band beam centered on the first oscillation extremum, the contribution of the disappearance channel depends critically on the systematic uncertainties assumed for this channel. Whereas for facilities that operate at energies above the first oscillation extremum or at the second oscillation extremum the appearance channels dominate. On the other hand, for δ we find that the disappearance channel usually improves the sensitivity, modestly for facilities around the first oscillation extremum and more significantly for facilities operating at an energy above the first oscillation extremum, especially near δ ~ ± π/2.

General principles for the formation of dust self-organizing structures. Dust collective attraction and plasma crystal formation

International Nuclear Information System (INIS)

Tsytovich, V.N.

2005-01-01

It is demonstrated that a homogeneous dusty plasma is universally unstable to form structures. The effect of collective grain attraction is a basic phenomenon for the proposed new paradigm (general principles) for the plasma crystal formation

VARIATIONAL PRINCIPLE FOR PLANETARY INTERIORS

International Nuclear Information System (INIS)

Zeng, Li; Jacobsen, Stein B.

2016-01-01

In the past few years, the number of confirmed planets has grown above 2000. It is clear that they represent a diversity of structures not seen in our own solar system. In addition to very detailed interior modeling, it is valuable to have a simple analytical framework for describing planetary structures. The variational principle is a fundamental principle in physics, entailing that a physical system follows the trajectory, which minimizes its action. It is alternative to the differential equation formulation of a physical system. Applying the variational principle to the planetary interior can beautifully summarize the set of differential equations into one, which provides us some insight into the problem. From this principle, a universal mass–radius relation, an estimate of the error propagation from the equation of state to the mass–radius relation, and a form of the virial theorem applicable to planetary interiors are derived.

Determination of structure and properties of molecular crystals from first principles.

Science.gov (United States)

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

Science.gov (United States)

Singh, Birender; Kumar, Pradeep

2017-05-01

In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

Core structure of screw dislocations in Fe from first-principles

International Nuclear Information System (INIS)

Ventelon, L.

2008-11-01

The various methods appropriate for the simulation of dislocations within first-principles calculations have been set up, improved and compared between them. They have been applied to study screw dislocations in body-centered cubic iron using the SIESTA code. A non-degenerate core structure is obtained; its detailed analysis reveals a dilatation effect. Taking it into account in an anisotropic elasticity model, allows explaining the cell-size dependence of the energetics, obtained within the dipole approach. The Peierls potential obtained in ab initio suggests that the metastable core configuration at halfway position in the Peierls barrier, predicted by empirical potential, does not exist. We show how to construct tri-periodic cells optimized to study kinked dislocations. Using empirical potential, we demonstrate the feasibility of ab initio calculations of Peierls stress and kink formation. (author)

Principles and Criteria for Design

DEFF Research Database (Denmark)

Beghin, D.; Cervetto, D.; Hansen, Peter Friis

1997-01-01

The mandate of ISSC Committee IV.1 on principles and Criteria for Design is to report on the following:The ongoing concern for quantification of general economic and safety criteria for marine structures and for the development of appropriate principles for rational life cycle design using...

Pressure induced structural phase transition of OsB 2: First-principles calculations

Science.gov (United States)

Ren, Fengzhu; Wang, Yuanxu; Lo, V. C.

2010-04-01

Orthorhombic OsB 2 was synthesized at 1000 °C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2. An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3/ mmc structure (high-pressure phase) is stable for OsB 2. We expect the phase transition can be further confirmed by the experimental work.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

Science.gov (United States)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

Seismic design and performance of nuclear safety related RC structures based on new seismic design principle

International Nuclear Information System (INIS)

Murugan, R.; Sivathanu Pillai, C.; Chattopadhyaya, S.; Sundaramurthy, C.

2011-01-01

Full text: Seismic design of safety related Reinforced Concrete (RC) structures of Nuclear power plants (NPP) in India as per the present AERB codal procedures tries to ensure predominantly elastic behaviour under OBE so that the features of Nuclear Power Plant (NPP) necessary for continued safe operation are designed to remain functional and prevent accident (collapse) of NPP under SSE for which certain Structures, Systems and Components (SSCs) those are necessary to ensure the capability to shut down the reactor safely, are designed to remain functional. While the seismic design principles of non safety related structures as per Indian code (IS 1893-2002) are ensuring elastic behaviour under DBE and inelastic behaviour under MCE by utilizing ductility and energy dissipation capacity of the structure effectively. The design principle of AERB code is ensuring elastic behaviour under OBE and is not enlightening much inference about the overall structural behaviour under SSE (only ensuring the capability of certain SSCs required for safe shutdown of reactor). Various buildings and structures of Indian Nuclear power plant are classified from the basis of associated safety functions in a descending order in according with their roles in preventions and mitigation of an accident or support functions for prevention. This paper covers a comprehensive seismic analysis and design methodology based on the AERB codal provisions followed for safety related RC structure taking Diesel Generator Building of PFBR as a case study and study and investigates its performance under OBE and SSE by carrying out Non-linear static Pushover analysis. Based on the analysis, observed variations, recommendations are given for getting the desired performance level so as to implement performance based design in the future NPP design

A comparison of different entransy flow definitions and entropy generation in thermal radiation optimization

International Nuclear Information System (INIS)

Zhou Bing; Cheng Xue-Tao; Liang Xin-Gang

2013-01-01

In thermal radiation, taking heat flow as an extensive quantity and defining the potential as temperature T or the blackbody emissive power U will lead to two different definitions of radiation entransy flow and the corresponding principles for thermal radiation optimization. The two definitions of radiation entransy flow and the corresponding optimization principles are compared in this paper. When the total heat flow is given, the optimization objectives of the extremum entransy dissipation principles (EEDPs) developed based on potentials T and U correspond to the minimum equivalent temperature difference and the minimum equivalent blackbody emissive power difference respectively. The physical meaning of the definition based on potential U is clearer than that based on potential T, but the latter one can be used for the coupled heat transfer optimization problem while the former one cannot. The extremum entropy generation principle (EEGP) for thermal radiation is also derived, which includes the minimum entropy generation principle for thermal radiation. When the radiation heat flow is prescribed, the EEGP reveals that the minimum entropy generation leads to the minimum equivalent thermodynamic potential difference, which is not the expected objective in heat transfer. Therefore, the minimum entropy generation is not always appropriate for thermal radiation optimization. Finally, three thermal radiation optimization examples are discussed, and the results show that the difference in optimization objective between the EEDPs and the EEGP leads to the difference between the optimization results. The EEDP based on potential T is more useful in practical application since its optimization objective is usually consistent with the expected one. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

A phenomenological model for the structure-composition relationship of the high Tc cuprates based on simple chemical principles

International Nuclear Information System (INIS)

Alarco, J.A.; Talbot, P.C.

2012-01-01

A simple phenomenological model for the relationship between structure and composition of the high Tc cuprates is presented. The model is based on two simple crystal chemistry principles: unit cell doping and charge balance within unit cells. These principles are inspired by key experimental observations of how the materials accommodate large deviations from stoichiometry. Consistent explanations for significant HTSC properties can be explained without any additional assumptions while retaining valuable insight for geometric interpretation. Combining these two chemical principles with a review of Crystal Field Theory (CFT) or Ligand Field Theory (LFT), it becomes clear that the two oxidation states in the conduction planes (typically d 8 and d 9 ) belong to the most strongly divergent d-levels as a function of deformation from regular octahedral coordination. This observation offers a link to a range of coupling effects relating vibrations and spin waves through application of Hund’s rules. An indication of this model’s capacity to predict physical properties for HTSC is provided and will be elaborated in subsequent publications. Simple criteria for the relationship between structure and composition in HTSC systems may guide chemical syntheses within new material systems.

Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

International Nuclear Information System (INIS)

Hua Manyu; Li Yimin; Long Chunguang; Li Xia

2012-01-01

The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.

A first-principles study of the electronic structure of the sulvanite compounds

Energy Technology Data Exchange (ETDEWEB)

Osorio-Guillen, J.M., E-mail: jorge.osorio@fisica.udea.edu.co [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia); Espinosa-Garcia, W.F. [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia)

2012-03-15

We have investigated by means of first-principles total energy calculations the electronic structure of the sulvanite compounds: Cu{sub 3}VS{sub 4}, Cu{sub 3}NbS{sub 4} and Cu{sub 3}TaS{sub 4}; the later is a possible candidate as a p-type transparent conductor with potential applications in solar cells and electrochromic devices. The calculated electronic structure shows that these compounds are indirect band gap semiconductors, with the valence band maximum located at the R-point and the conduction band minimum located at the X-point. The character of the valence band maximum is dominated by Cu d-states and the character of the conduction band minimum is due to the d-states of the group five elements. From the calculated charge density and electron localisation function we can conclude that the sulvanite compounds are polar covalent semiconductors.

Residual Displacements‘ Progresive Analysis of the Multisupported Beam

Directory of Open Access Journals (Sweden)

Liudas Liepa

2014-12-01

Full Text Available This paper focuses on a shakedown behaviour of the ideally elasto-plastic beams system under variable repeated load. The mathematical models of the analysis problems are created using numerical methods, extremum energy principles and mathematic programming. It is shown that during the shakedown process the residual displacements vary non-monotonically. By solving analysis problem, where the load locus is being progressively expanded, it is possible to determine the upper and lower bounds of residual displacements. Suggested methods are ilustrated by solving multisupported beam example problem. The results are obtained considering principle of the small displacements.

Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation

Science.gov (United States)

Yorulmaz, Uğur; Özden, Ayberk; Perkgöz, Nihan K.; Ay, Feridun; Sevik, Cem

2016-08-01

MXenes, carbides, nitrides and carbonitrides of early transition metals are the new members of two dimensional materials family given with a formula of {{{M}}}n+1 X n . Recent advances in chemical exfoliation and CVD growth of these crystals together with their promising performance in electrochemical energy storage systems have triggered the interest in these two dimensional structures. In this work, we employ first principles calculations for n = 1 structures of Sc, Ti, Zr, Mo and Hf pristine MXenes and their fully surface terminated forms with F and O. We systematically investigated the dynamical and mechanical stability of both pristine and fully terminated MXene structures to determine the possible MXene candidates for experimental realization. In conjunction with an extensive stability analysis, we report Raman and infrared active mode frequencies for the first time, providing indispensable information for the experimental elaboration of MXene field. After determining dynamically stable MXenes, we provide their phonon dispersion relations, electronic and mechanical properties.

First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

Energy Technology Data Exchange (ETDEWEB)

Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

2012-07-15

In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

Science.gov (United States)

Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

2015-06-01

The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

First-principles study on band structures and electrical transports of doped-SnTe

Directory of Open Access Journals (Sweden)

Xiao Dong

2016-06-01

Full Text Available Tin telluride is a thermoelectric material that enables the conversion of thermal energy to electricity. SnTe demonstrates a great potential for large-scale applications due to its lead-free nature and the similar crystal structure to PbTe. In this paper, the effect of dopants (i.e., Mg, Ca, Sr, Ba, Eu, Yb, Zn, Cd, Hg, and In on the band structures and electrical transport properties of SnTe was investigated based on the first-principles density functional theory including spin–orbit coupling. The results show that Zn and Cd have a dominant effect of band convergence, leading to power factor enhancement. Indium induces obvious resonant states, while Hg-doped SnTe exhibits a different behavior with defect states locating slightly above the Fermi level.

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

Directory of Open Access Journals (Sweden)

Bidai K.

2017-06-01

Full Text Available First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

Structure and stacking faults in layered Mg-Zn-Y alloys: A first-principles study

International Nuclear Information System (INIS)

Datta, Aditi; Waghmare, U.V.; Ramamurty, U.

2008-01-01

We use first-principles density functional theory total energy calculations based on pseudo-potentials and plane-wave basis to assess stability of the periodic structures with different stacking sequences in Mg-Zn-Y alloys. For pure Mg, we find that the 6-layer (6l) structure with the ABACAB stacking is most stable after the lowest energy hcp (2l) structure with ABAB stacking. Addition of 2 at.% Y leads to stabilization of the structure to 6l sequence whereas the addition of 2 at.% Zn makes the 6l energetically comparable to that of the hcp. Stacking fault (SF) on the basal plane of 6l structure is higher in energy than that of the hcp 2l Mg, which further increases upon Y doping and decreases significantly with Zn doping. SF energy surface for the prismatic slip indicates activation of non-basal slip in alloys with a 6l structure. Charge density analysis shows that the 2l and 6l structures are electronically similar which might be a cause for better stability of 6l structure over a 4l sequence or other periodic structures. Thus, in an Mg-Zn-Y alloy, Y stabilizes the long periodicity, while its mechanical properties are further improved due to Zn doping

The Principle of General Tovariance

Science.gov (United States)

Heunen, C.; Landsman, N. P.; Spitters, B.

2008-06-01

We tentatively propose two guiding principles for the construction of theories of physics, which should be satisfied by a possible future theory of quantum gravity. These principles are inspired by those that led Einstein to his theory of general relativity, viz. his principle of general covariance and his equivalence principle, as well as by the two mysterious dogmas of Bohr's interpretation of quantum mechanics, i.e. his doctrine of classical concepts and his principle of complementarity. An appropriate mathematical language for combining these ideas is topos theory, a framework earlier proposed for physics by Isham and collaborators. Our principle of general tovariance states that any mathematical structure appearing in the laws of physics must be definable in an arbitrary topos (with natural numbers object) and must be preserved under so-called geometric morphisms. This principle identifies geometric logic as the mathematical language of physics and restricts the constructions and theorems to those valid in intuitionism: neither Aristotle's principle of the excluded third nor Zermelo's Axiom of Choice may be invoked. Subsequently, our equivalence principle states that any algebra of observables (initially defined in the topos Sets) is empirically equivalent to a commutative one in some other topos.

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli's principle: An application to vocal folds vibration.

Science.gov (United States)

Zhang, Lucy T; Yang, Jubiao

2016-12-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli's principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli's principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions.

A finite element method for neutron transport

International Nuclear Information System (INIS)

Ackroyd, R.T.

1983-01-01

A completely boundary-free maximum principle for the first-order Boltzmann equation is derived from the completely boundary-free maximum principle for the mixed-parity Boltzmann equation. When continuity is imposed on the trial function for directions crossing interfaces the completely boundary-free principle for the first-order Boltzmann equation reduces to a maximum principle previously established directly from first principles and indirectly by the Euler-Lagrange method. Present finite element methods for the first-order Boltzmann equation are based on a weighted-residual method which permits the use of discontinuous trial functions. The new principle for the first-order equation can be used as a basis for finite-element methods with the same freedom from boundary conditions as those based on the weighted-residual method. The extremum principle as the parent of the variationally-derived weighted-residual equations ensures their good behaviour. (author)

Principles of structure building in music, language and animal song

Science.gov (United States)

Rohrmeier, Martin; Zuidema, Willem; Wiggins, Geraint A.; Scharff, Constance

2015-01-01

Human language, music and a variety of animal vocalizations constitute ways of sonic communication that exhibit remarkable structural complexity. While the complexities of language and possible parallels in animal communication have been discussed intensively, reflections on the complexity of music and animal song, and their comparisons, are underrepresented. In some ways, music and animal songs are more comparable to each other than to language as propositional semantics cannot be used as indicator of communicative success or wellformedness, and notions of grammaticality are less easily defined. This review brings together accounts of the principles of structure building in music and animal song. It relates them to corresponding models in formal language theory, the extended Chomsky hierarchy (CH), and their probabilistic counterparts. We further discuss common misunderstandings and shortcomings concerning the CH and suggest ways to move beyond. We discuss language, music and animal song in the context of their function and motivation and further integrate problems and issues that are less commonly addressed in the context of language, including continuous event spaces, features of sound and timbre, representation of temporality and interactions of multiple parallel feature streams. We discuss these aspects in the light of recent theoretical, cognitive, neuroscientific and modelling research in the domains of music, language and animal song. PMID:25646520

First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

International Nuclear Information System (INIS)

Ullah, Hamid; Inayat, Kalsoom; Khan, S.A; Mohammad, S.; Ali, A.; Alahmed, Z.A.; Reshak, A.H.

2015-01-01

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga 1−x Mn x X (X=P, As) compounds reveal that Ga 0.75 Mn 0.25 P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As and tune Ga 0.25 Mn 0.75 As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga 0.75 Mn 0.25 P, Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

Science.gov (United States)

ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

2014-01-01

Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

The principle of locality: Effectiveness, fate, and challenges

International Nuclear Information System (INIS)

Doplicher, Sergio

2010-01-01

The special theory of relativity and quantum mechanics merge in the key principle of quantum field theory, the principle of locality. We review some examples of its 'unreasonable effectiveness' in giving rise to most of the conceptual and structural frame of quantum field theory, especially in the absence of massless particles. This effectiveness shows up best in the formulation of quantum field theory in terms of operator algebras of local observables; this formulation is successful in digging out the roots of global gauge invariance, through the analysis of superselection structure and statistics, in the structure of the local observable quantities alone, at least for purely massive theories; but so far it seems unfit to cope with the principle of local gauge invariance. This problem emerges also if one attempts to figure out the fate of the principle of locality in theories describing the gravitational forces between elementary particles as well. An approach based on the need to keep an operational meaning, in terms of localization of events, of the notion of space-time, shows that, in the small, the latter must loose any meaning as a classical pseudo-Riemannian manifold, locally based on Minkowski space, but should acquire a quantum structure at the Planck scale. We review the geometry of a basic model of quantum space-time and some attempts to formulate interaction of quantum fields on quantum space-time. The principle of locality is necessarily lost at the Planck scale, and it is a crucial open problem to unravel a replacement in such theories which is equally mathematically sharp, namely, a principle where the general theory of relativity and quantum mechanics merge, which reduces to the principle of locality at larger scales. Besides exploring its fate, many challenges for the principle of locality remain; among them, the analysis of superselection structure and statistics also in the presence of massless particles, and to give a precise mathematical

Difference Discrete Variational Principles, Euler-Lagrange Cohomology and Symplectic, Multisymplectic Structures I: Difference Discrete Variational Principle

Institute of Scientific and Technical Information of China (English)

GUO Han-Ying,; LI Yu-Qi; WU Ke1; WANG Shi-Kun

2002-01-01

In this first paper of a series, we study the difference discrete variational principle in the framework of multi-parameter differential approach by regarding the forward difference as an entire geometric object in view of noncommutative differential geometry. Regarding the difference as an entire geometric object, the difference discrete version of Legendre transformation can be introduced. By virtue of this variational principle, we can discretely deal with the variation problems in both the Lagrangian and Hamiltonian formalisms to get difference discrete Euler-Lagrange equations and canonical ones for the difference discrete versions of the classical mechanics and classical field theory.

Cosmological principles. II. Physical principles

International Nuclear Information System (INIS)

Harrison, E.R.

1974-01-01

The discussion of cosmological principle covers the uniformity principle of the laws of physics, the gravitation and cognizability principles, and the Dirac creation, chaos, and bootstrap principles. (U.S.)

Structural studies of TiC1−xOx solid solution by Rietveld refinement and first-principles calculations

International Nuclear Information System (INIS)

Jiang, Bo; Hou, Na; Huang, Shanyan; Zhou, Gege; Hou, Jungang; Cao, Zhanmin; Zhu, Hongmin

2013-01-01

The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC 1−x O x , 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC 1−x O x were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC 1−x O x over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti 1−Va (C 1−x O x ) 1−Va solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC 1−x O x , 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC 1−x O x . • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

International Nuclear Information System (INIS)

Liu Lei; Lv Chao-Jia; Yi Li; Liu Hong; Du Jian-Guo; Zhuang Chun-Qiang

2015-01-01

The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants (a, c, and V) decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si–O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507–511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177–212]. The most striking changes are of inter-tetrahedral O–O distances and Si–O–Si angles. The volume of the tetrahedron decreased by 0.9% (from 0 to 5 GPa), which suggests that it is relatively rigid. Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the tetrahedron and the changes in the Si–O–Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa. The pressure derivatives (dν i /dP) of the 12 Raman frequencies are obtained at 0 GPa–5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth. (paper)

Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations

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Kiyoyuki Terakura

2012-08-01

Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

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Samah Al-Qaisi

Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties

First Principles Prediction of Structure, Structure Selectivity, and Thermodynamic Stability under Realistic Conditions

Energy Technology Data Exchange (ETDEWEB)

Ceder, Gerbrand [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials and Engineering

2018-01-28

Novel materials are often the enabler for new energy technologies. In ab-initio computational materials science, method are developed to predict the behavior of materials starting from the laws of physics, so that properties can be predicted before compounds have to be synthesized and tested. As such, a virtual materials laboratory can be constructed, saving time and money. The objectives of this program were to develop first-principles theory to predict the structure and thermodynamic stability of materials. Since its inception the program focused on the development of the cluster expansion to deal with the increased complexity of complex oxides. This research led to the incorporation of vibrational degrees of freedom in ab-initio thermodynamics, developed methods for multi-component cluster expansions, included the explicit configurational degrees of freedom of localized electrons, developed the formalism for stability in aqueous environments, and culminated in the first ever approach to produce exact ground state predictions of the cluster expansion. Many of these methods have been disseminated to the larger theory community through the Materials Project, pymatgen software, or individual codes. We summarize three of the main accomplishments.

Principles of structure building in music, language and animal song.

Science.gov (United States)

Rohrmeier, Martin; Zuidema, Willem; Wiggins, Geraint A; Scharff, Constance

2015-03-19

Human language, music and a variety of animal vocalizations constitute ways of sonic communication that exhibit remarkable structural complexity. While the complexities of language and possible parallels in animal communication have been discussed intensively, reflections on the complexity of music and animal song, and their comparisons, are underrepresented. In some ways, music and animal songs are more comparable to each other than to language as propositional semantics cannot be used as indicator of communicative success or wellformedness, and notions of grammaticality are less easily defined. This review brings together accounts of the principles of structure building in music and animal song. It relates them to corresponding models in formal language theory, the extended Chomsky hierarchy (CH), and their probabilistic counterparts. We further discuss common misunderstandings and shortcomings concerning the CH and suggest ways to move beyond. We discuss language, music and animal song in the context of their function and motivation and further integrate problems and issues that are less commonly addressed in the context of language, including continuous event spaces, features of sound and timbre, representation of temporality and interactions of multiple parallel feature streams. We discuss these aspects in the light of recent theoretical, cognitive, neuroscientific and modelling research in the domains of music, language and animal song. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

A first-principles study on hydrogen in ZnS: Structure, stability and diffusion

Energy Technology Data Exchange (ETDEWEB)

Sun, Yu [State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China); Xie, Sheng-Yi, E-mail: ayikongjian@gmail.com [State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China); Meng, Xing, E-mail: mengxingjlu@163.com [College of Physics, Jilin University, Changchun 130012 (China)

2015-02-20

Based on first-principles calculations, the local structures and their energetic stability for impurity hydrogen (H) in semiconductor ZnS are investigated. H is most favorable to dwell in the bond center (BC) site in ZnS. The antibonding site of Zn (AB{sub Zn}) has close energy with BC. The antibonding site of S (AB{sub S}) and interstitial (I{sub H}) site have 0.19 eV and 0.44 eV energy cost, separately. The bond strength with S and Zn determines the stability of impurity H in ZnS. Meanwhile, H is highly moveable in ZnS. At the room temperature, H can overcome the barrier to diffuse through the neighboring BC site. - Highlights: • Local structures for hydrogen in ZnS are investigated. • Impurity level of hydrogen is modulated by bonding with S or Zn. • Hydrogen is highly moveable in ZnS.

A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

International Nuclear Information System (INIS)

Gao, G.Y.; Yao, K.L.; Liu, Z.L.; Zhang, J.; Min, Y.; Fan, S.W.

2008-01-01

In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M=Ca,Sr,Ba; X=N,P,As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of 1.00μ B per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates

First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

Energy Technology Data Exchange (ETDEWEB)

Ullah, Hamid, E-mail: hamidullah@yahoo.com [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Inayat, Kalsoom [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Khan, S.A; Mohammad, S. [Department of Physics, Materials Modeling Laboratory, Hazara University, Mansehra 21300 (Pakistan); Ali, A. [Department of Advanced Materials Science & Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 (Korea, Republic of); Alahmed, Z.A. [Department of Physics and Astronomy, King Saud University, Riyadh 11451 (Saudi Arabia); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

2015-07-01

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga{sub 1−x}Mn{sub x}X (X=P, As) compounds reveal that Ga{sub 0.75}Mn{sub 0.25}P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As and tune Ga{sub 0.25}Mn{sub 0.75}As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga{sub 0.75}Mn{sub 0.25}P, Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices.

First-principles study of structural stability and elastic property of pre-perovskite PbTiO3

International Nuclear Information System (INIS)

Liu Yong; Ni Li-Hong; Ren Zhao-Hui; Xu Gang; Li Xiang; Song Chen-Lu; Han Gao-Rong

2012-01-01

The structural stability and the elastic properties of a novel structure of lead titanate, which is named pre- perovskite PbTiO 3 (PP-PTO) and is constructed with TiO 6 octahedral columns arranged in a one-dimensional manner, are investigated by using first-principles calculations. PP-PTO is energetically unstable compared with conventional perovskite phases, however it is mechanically stable. The equilibrium transition pressures for changing from pre- perovskite to cubic and tetragonal phases are −0.5 GPa and −1.4 GPa, respectively, with first-order characteristics. Further, the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network, which shows a highly anisotropic character in PP-PTO. This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite. (condensed matter: structural, mechanical, and thermal properties)

Rigidity of reinforced concrete structures in the presence of different cracks

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Iakovenko Igor

2017-01-01

Full Text Available It is proposed a method for rigidity calculating of reinforced concrete structures in the presence of cracks, suitable for rod and flat-strained concrete composite structures. It is based on the operating conditions and includes a new, more complete classification of the various cracks, models of a special crack, the calculation of the two-console model; a special cantilever model to determine the parameters of the joint between the concrete; calculation model of the block with the working section at the beginning and end of the crack to determine the horizontal (vertical projections of various cracks with the involvement of analytical relationships. They are based on the extremum of a function of many variables and Lagrange multipliers, as well as attracting level model of multi-level development of the various cracks, which allow to find the distance between the cracks and width of their disclosure, with considering the effect of discontinuities. This effect can greatly simplify the process of determining the rigidity of reinforced concrete structures (including composite ones, despite the complexity and diversity of the crack pattern.

THE PRINCIPLES AND METHODS OF INFORMATION AND EDUCATIONAL SPACE SEMANTIC STRUCTURING BASED ON ONTOLOGIC APPROACH REALIZATION

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Yurij F. Telnov

2014-01-01

Full Text Available This article reveals principles of semantic structuring of information and educational space of objects of knowledge and scientific and educational services with use of methods of ontologic engineering. Novelty of offered approach is interface of ontology of a content and ontology of scientific and educational services that allows to carry out effective composition of services and objects of knowledge according to models of professional competences and requirements being trained. As a result of application of methods of information and educational space semantic structuring integration of use of the diverse distributed scientific and educational content by educational institutions for carrying out scientific researches, methodical development and training is provided.

First-principles study on structure stabilities of α-S and Na-S battery systems

Science.gov (United States)

Momida, Hiroyoshi; Oguchi, Tamio

2014-03-01

To understand microscopic mechanisms of charge and discharge reactions in Na-S batteries, there has been increasing needs to study fundamental atomic and electronic structures of elemental S as well as that of Na-S phases. The most stable form of S is known to be an orthorhombic α-S crystal at ambient temperature and pressure, and α-S consists of puckered S8 rings which crystallize in space group Fddd . In this study, the crystal structure of α-S is examined by using first-principles calculations with and without the van der Waals interaction corrections of Grimme's method, and results clearly show that the van der Waals interactions between the S8 rings have crucial roles on cohesion of α-S. We also study structure stabilities of Na2S, NaS, NaS2, and Na2S5 phases with reported crystal structures. Using calculated total energies of the crystal structure models, we estimate discharge voltages assuming discharge reactions from 2Na+ xS -->Na2Sx, and discharge reactions in Na/S battery systems are discussed by comparing with experimental results. This work was partially supported by Elements Strategy Initiative for Catalysts and Batteries (ESICB) of Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan.

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli’s principle: An application to vocal folds vibration

Science.gov (United States)

Zhang, Lucy T.; Yang, Jubiao

2017-01-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli’s principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli’s principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions. PMID:29527541

Foundations of gravitation theory: the principle of equivalence

International Nuclear Information System (INIS)

Haugan, M.P.

1978-01-01

A new framework is presented within which to discuss the principle of equivalence and its experimental tests. The framework incorporates a special structure imposed on the equivalence principle by the principle of energy conservation. This structure includes relations among the conceptual components of the equivalence principle as well as quantitative relations among the outcomes of its experimental tests. One of the most striking new results obtained through use of this framework is a connection between the breakdown of local Lorentz invariance and the breakdown of the principle that all bodies fall with the same acceleration in a gravitational field. An extensive discussion of experimental tests of the equivalence principle and their significance is also presented. Within the above framework, theory-independent analyses of a broad range of equivalence principle tests are possible. Gravitational redshift experiments. Doppler-shift experiments, the Turner-Hill and Hughes-Drever experiments, and a number of solar-system tests of gravitation theories are analyzed. Application of the techniques of theoretical nuclear physics to the quantitative interpretation of equivalence principle tests using laboratory materials of different composition yields a number of important results. It is found that current Eotvos experiments significantly demonstrate the compatibility of the weak interactions with the equivalence principle. It is also shown that the Hughes-Drever experiment is the most precise test of local Lorentz invariance yet performed. The work leads to a strong, tightly knit empirical basis for the principle of equivalence, the central pillar of the foundations of gravitation theory

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

Science.gov (United States)

Umari, P; Gonze, Xavier; Pasquarello, Alfredo

2003-01-17

Using a first-principles approach, we calculate Raman spectra for a model structure of vitreous silica. We develop a perturbational method for calculating the dielectric tensor in an ultrasoft pseudopotential scheme and obtain Raman coupling tensors by finite differences with respect to atomic displacements. For frequencies below 1000 cm(-1), the parallel-polarized Raman spectrum of vitreous silica is dominated by oxygen bending motions, showing a strong sensitivity to the intermediate range structure. By modeling the Raman coupling, we derive estimates for the concentrations of three- and four-membered rings from the experimental intensities of the Raman defect lines.

GPU based acceleration of first principles calculation

International Nuclear Information System (INIS)

Tomono, H; Tsumuraya, K; Aoki, M; Iitaka, T

2010-01-01

We present a Graphics Processing Unit (GPU) accelerated simulations of first principles electronic structure calculations. The FFT, which is the most time-consuming part, is about 10 times accelerated. As the result, the total computation time of a first principles calculation is reduced to 15 percent of that of the CPU.

Formal structures, the concepts of covariance, invariance, equivalent reference frames, and the principle Relativity

Science.gov (United States)

Rodrigues, W. A.; Scanavini, M. E. F.; de Alcantara, L. P.

1990-02-01

In this paper a given spacetime theory T is characterized as the theory of a certain species of structure in the sense of Bourbaki [1]. It is then possible to clarify in a rigorous way the concepts of passive and active covariance of T under the action of the manifold mapping group G M . For each T, we define also an invariance group G I T and, in general, G I T ≠ G M . This group is defined once we realize that, for each τ ∈ ModT, each explicit geometrical object defining the structure can be classified as absolute or dynamical [2]. All spacetime theories possess also implicit geometrical objects that do not appear explicitly in the structure. These implicit objects are not absolute nor dynamical. Among them there are the reference frame fields, i.e., “timelike” vector fields X ∈ TU,U subseteq M M, where M is a manifold which is part of ST, a substructure for each τ ∈ ModT, called spacetime. We give a physically motivated definition of equivalent reference frames and introduce the concept of the equivalence group of a class of reference frames of kind X according to T, G X T. We define that T admits a weak principle of relativity (WPR) only if G X T ≠ identity for some X. If G X T = G I T for some X, we say that T admits a strong principle of relativity (PR). The results of this paper generalize and clarify several results obtained by Anderson [2], Scheibe [3], Hiskes [4], Recami and Rodrigues [5], Friedman [6], Fock [7], and Scanavini [8]. Among the novelties here, there is the realization that the definitions of G I T and G X T can be given only when certain boundary conditions for the equations of motion of T can be physically realizable in the domain U U subseteq M M, where a given reference frame is defined. The existence of physically realizable boundary conditions for each τ ∈ ModT (in ∂ U), in contrast with the mathematically possible boundary condition, is then seen to be essential for the validity of a principle of relativity for T

Structured pigeonhole principle, search problems and hard tautologies

Czech Academy of Sciences Publication Activity Database

Krajíček, Jan

2005-01-01

Roč. 70, č. 2 (2005), s. 619-630 ISSN 0022-4812 R&D Projects: GA AV ČR(CZ) IAA1019401; GA MŠk(CZ) LN00A056 Institutional research plan: CEZ:AV0Z10190503 Keywords : proof complexity * pigeonhole principle * serch problems Subject RIV: BA - General Mathematics Impact factor: 0.470, year: 2005

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

Directory of Open Access Journals (Sweden)

Bao-Juan Lu

2017-09-01

Full Text Available In this paper, we have constructed the alloy configurations of Mg28-nAln by replacing atoms at various possible positions, starting from the stable structures of Mg28 and Al28 clusters. According to the symmetry of the cluster structure, the isomers of these initial structures have been screened with the congruence check, which would reduce computational hours and improve efficiency. Using the first-principles method, the structural evolution, mixing behavior and electronic properties of Mg28-nAln clusters are investigated for all compositions. We conclude that Al atoms prefer to reside in the central positions of Mg−Al clusters and Mg atoms tend to occupy the peripheral location. The negative mixing enthalpies imply the stabilities of these Mg-Al clusters and thus possible applications in catalysis and hydrogen storage materials. Among Mg28-nAln clusters, Mg24Al4, Mg21Al7, Mg14Al14, Mg26Al2 and Mg27Al1 present relatively high thermodynamic stabilities, and the electronic properties of these stable structures are discussed with the charge distributions around the Fermi level.

A Principle of Intentionality.

Science.gov (United States)

Turner, Charles K

2017-01-01

The mainstream theories and models of the physical sciences, including neuroscience, are all consistent with the principle of causality. Wholly causal explanations make sense of how things go, but are inherently value-neutral, providing no objective basis for true beliefs being better than false beliefs, nor for it being better to intend wisely than foolishly. Dennett (1987) makes a related point in calling the brain a syntactic (procedure-based) engine. He says that you cannot get to a semantic (meaning-based) engine from there. He suggests that folk psychology revolves around an intentional stance that is independent of the causal theories of the brain, and accounts for constructs such as meanings, agency, true belief, and wise desire. Dennett proposes that the intentional stance is so powerful that it can be developed into a valid intentional theory. This article expands Dennett's model into a principle of intentionality that revolves around the construct of objective wisdom. This principle provides a structure that can account for all mental processes, and for the scientific understanding of objective value. It is suggested that science can develop a far more complete worldview with a combination of the principles of causality and intentionality than would be possible with scientific theories that are consistent with the principle of causality alone.

Pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles

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Ting Jia

2017-05-01

Full Text Available The serial system Srn+1FenO2n+1(n=1,2,3… with the FeO4 square planar motif exhibits abundant phase transitions under pressure. In this work, we investigate the pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles. Our results show that the system undergoes a structural transition from Immm to Ammm when the volume decreases by 30%, together with a spin-state transition (SST from high-spin (S = 2 to intermediate-spin (S = 1, an antiferromagnetic-to-ferromagnetic transition and an insulator-to-metal transition (IMT. Besides, the IMT here is a bandwidth controlled transition, but little influenced by the SST.

Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials

International Nuclear Information System (INIS)

Klepeis, J E

2006-01-01

This paper provides an introduction for non-experts to first-principles electronic structure methods that are widely used in condensed-matter physics. Particular emphasis is placed on giving the appropriate background information needed to better appreciate the use of these methods to study actinide and other materials. Specifically, I describe the underlying theory sufficiently to enable an understanding of the relative strengths and weaknesses of the methods. I also explain the meaning of commonly used terminology, including density functional theory (DFT), local density approximation (LDA), and generalized gradient approximation (GGA), as well as linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods. I also briefly discuss methodologies that extend the basic theory to address specific limitations. Finally, I describe a few illustrative applications, including quantum molecular dynamics (QMD) simulations and studies of surfaces, impurities, and defects. I conclude by addressing the current controversy regarding magnetic calculations for actinide materials

State transformations and Hamiltonian structures for optimal control in discrete systems

Science.gov (United States)

Sieniutycz, S.

2006-04-01

Preserving usual definition of Hamiltonian H as the scalar product of rates and generalized momenta we investigate two basic classes of discrete optimal control processes governed by the difference rather than differential equations for the state transformation. The first class, linear in the time interval θ, secures the constancy of optimal H and satisfies a discrete Hamilton-Jacobi equation. The second class, nonlinear in θ, does not assure the constancy of optimal H and satisfies only a relationship that may be regarded as an equation of Hamilton-Jacobi type. The basic question asked is if and when Hamilton's canonical structures emerge in optimal discrete systems. For a constrained discrete control, general optimization algorithms are derived that constitute powerful theoretical and computational tools when evaluating extremum properties of constrained physical systems. The mathematical basis is Bellman's method of dynamic programming (DP) and its extension in the form of the so-called Carathéodory-Boltyanski (CB) stage optimality criterion which allows a variation of the terminal state that is otherwise fixed in Bellman's method. For systems with unconstrained intervals of the holdup time θ two powerful optimization algorithms are obtained: an unconventional discrete algorithm with a constant H and its counterpart for models nonlinear in θ. We also present the time-interval-constrained extension of the second algorithm. The results are general; namely, one arrives at: discrete canonical equations of Hamilton, maximum principles, and (at the continuous limit of processes with free intervals of time) the classical Hamilton-Jacobi theory, along with basic results of variational calculus. A vast spectrum of applications and an example are briefly discussed with particular attention paid to models nonlinear in the time interval θ.

First-principle calculations on the structural and electronic properties of hard C11N4

International Nuclear Information System (INIS)

Li, Dongxu; Shi, Jiancheng; Lai, Mengling; Li, Rongkai; Yu, Dongli

2014-01-01

A graphite-like C 11 N 4 model was built by stacking graphene and a C 3 N 4 triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C 11 N 4 is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C 11 N 4 was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C 11 N 4 is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy

Difference Discrete Variational Principle,EULER-Lagrange Cohomology and Symplectic, Multisymplectic Structures

OpenAIRE

Guo, H. Y.; Li, Y. Q.; Wu, K.; Wang, S. K.

2001-01-01

We study the difference discrete variational principle in the framework of multi-parameter differential approach by regarding the forward difference as an entire geometric object in view of noncomutative differential geometry. By virtue of this variational principle, we get the difference discrete Euler-Lagrange equations and canonical ones for the difference discrete versions of the classical mechanics and classical field theory. We also explore the difference discrete versions for the Euler...

Geometric Structure of the Classical Lagrange-d’Alambert Principle and Its Application to Integrable Nonlinear Dynamical Systems

Directory of Open Access Journals (Sweden)

Anatolij K. Prykarpatski

2017-12-01

Full Text Available The classical Lagrange-d’Alembert principle had a decisive influence on formation of modern analytical mechanics which culminated in modern Hamilton and Poisson mechanics. Being mainly interested in the geometric interpretation of this principle, we devoted our review to its deep relationships to modern Lie-algebraic aspects of the integrability theory of nonlinear heavenly type dynamical systems and its so called Lax-Sato counterpart. We have also analyzed old and recent investigations of the classical M. A. Buhl problem of describing compatible linear vector field equations, its general M.G. Pfeiffer and modern Lax-Sato type special solutions. Especially we analyzed the related Lie-algebraic structures and integrability properties of a very interesting class of nonlinear dynamical systems called the dispersionless heavenly type equations, which were initiated by Plebański and later analyzed in a series of articles. As effective tools the AKS-algebraic and related R -structure schemes are used to study the orbits of the corresponding co-adjoint actions, which are intimately related to the classical Lie-Poisson structures on them. It is demonstrated that their compatibility condition coincides with the corresponding heavenly type equations under consideration. It is also shown that all these equations originate in this way and can be represented as a Lax-Sato compatibility condition for specially constructed loop vector fields on the torus. Typical examples of such heavenly type equations, demonstrating in detail their integrability via the scheme devised herein, are presented.

First-principles study of ternary fcc solution phases from special quasirandom structures

International Nuclear Information System (INIS)

Shin Dongwon; Wang Yi; Liu Zikui; Walle, Axel van de

2007-01-01

In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x A =x B =x C =(1/3) and x A =(1/2), x B =x C =(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions

Principles of the Unification of Our Agency

Science.gov (United States)

Roth, Klas

2011-01-01

Do we need principles of the unification of our agency, our mode of acting? Immanuel Kant and Christine Korsgaard argue that the reflective structure of our mind forces us to have some conception of ourselves, others and the world--including our agency--and that it is through will and reason, and in particular principles of our agency, that we…

Physics of Schottky-barrier change by segregation and structural disorder at metal/Si interfaces: First-principles study

International Nuclear Information System (INIS)

Nakayama, T.; Kobinata, K.

2012-01-01

Schottky-barrier changes by the segregation and structural disorder are studied using the first-principles calculations and adopting Au/Si interface. The Schottky barrier for electrons simply decreases as increasing the valency of segregated atoms from II to VI families, which variation is shown closely related to how the Si atoms are terminated at the interface. On the other hand, the structural disorders (defects) prefer to locate near the interface and the Schottky barrier for hole carriers does not change in cases of Si vacancy and Au substitution, while it increases in cases of Si and Au interstitials reflecting the appearance of Si dangling bonds.

Variational principles for the projected breakup amplitude

International Nuclear Information System (INIS)

Hahn, Y.

1976-01-01

Two alternate forms of variational principles for the breakup amplitude describing the two- to three-cluster transition are derived such that all the integrals involved in the intermediate stages are well defined. The first form contains a trial Green's function with which both the initial and final state trial wave functions are constructed. The earlier form of the Kohn-type variational principle derived by Lieber, Rosenberg, and Spruch is recovered, however, when this connection between the trial functions is removed. The second form of the variational principle is derived by projecting out from the trial functions all the open channel components which correspond to the two-cluster structures including the rearrangement channels. The remaining part of the wave functions describes the channels with three-cluster structures, and the integrals involving this part are then mathematically well defined

Ethical principles and theories.

Science.gov (United States)

Schultz, R C

1993-01-01

Ethical theory about what is right and good in human conduct lies behind the issues practitioners face and the codes they turn to for guidance; it also provides guidance for actions, practices, and policies. Principles of obligation, such as egoism, utilitarianism, and deontology, offer general answers to the question, "Which acts/practices are morally right?" A re-emerging alternative to using such principles to assess individual conduct is to center normative theory on personal virtues. For structuring society's institutions, principles of social justice offer alternative answers to the question, "How should social benefits and burdens be distributed?" But human concerns about right and good call for more than just theoretical responses. Some critics (eg, the postmodernists and the feminists) charge that normative ethical theorizing is a misguided enterprise. However, that charge should be taken as a caution and not as a refutation of normative ethical theorizing.

Basic principles of concrete structures

CERN Document Server

Gu, Xianglin; Zhou, Yong

2016-01-01

Based on the latest version of designing codes both for buildings and bridges (GB50010-2010 and JTG D62-2004), this book starts from steel and concrete materials, whose properties are very important to the mechanical behavior of concrete structural members. Step by step, analysis of reinforced and prestressed concrete members under basic loading types (tension, compression, flexure, shearing and torsion) and environmental actions are introduced. The characteristic of the book that distinguishes it from other textbooks on concrete structures is that more emphasis has been laid on the basic theories of reinforced concrete and the application of the basic theories in design of new structures and analysis of existing structures. Examples and problems in each chapter are carefully designed to cover every important knowledge point. As a basic course for undergraduates majoring in civil engineering, this course is different from either the previously learnt mechanics courses or the design courses to be learnt. Compa...

First-principles study on the structure, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds

International Nuclear Information System (INIS)

Pan, Y.; Zheng, W.T.; Guan, W.M.; Zhang, K.H.; Fan, X.F.

2013-01-01

The structural formation, elastic properties, hardness and electronic structure of TMB 4 (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C 22 for these compounds is almost two times bigger than the C 11 and C 33 . The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 , and the Poisson's ratio and B/G ratio of TMB 4 follow the order of CrB 4 4 4 4 . The intrinsic hardness of CrB 4 and ReB 4 by LDA is bigger than 40 GPa. The high hardness of TMB 4 compounds is derived from the feature of B–B bonds cage and higher C 22 value. The B–B covalent bonds as bonds cage enhances the resistance to shear deformation and improve the hardness. We predict that the TMB 4 compounds with CrB 4 -type are the potential superhard materials. - Graphical abstract: The first-principles calculations show that the intrinsic hardness of CrB 4 and ReB 4 are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB 4 and ReB 4 is bigger than 40 GPa. • The hardness of TMB 4 is calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 . • The trend of hardness for TMB 4 is consistent with the variation of elastic modulus. • The C 22 value of TMB 4 is bigger than that of C 11 and C 33 . • The high hardness of TMB 4 is originated from the B–B bonds cage

Analytical method for analysis of electromagnetic scattering from inhomogeneous spherical structures using duality principles

Science.gov (United States)

Kiani, M.; Abdolali, A.; Safari, M.

2018-03-01

In this article, an analytical approach is presented for the analysis of electromagnetic (EM) scattering from radially inhomogeneous spherical structures (RISSs) based on the duality principle. According to the spherical symmetry, similar angular dependencies in all the regions are considered using spherical harmonics. To extract the radial dependency, the system of differential equations of wave propagation toward the inhomogeneity direction is equated with the dual planar ones. A general duality between electromagnetic fields and parameters and scattering parameters of the two structures is introduced. The validity of the proposed approach is verified through a comprehensive example. The presented approach substitutes a complicated problem in spherical coordinate to an easy, well posed, and previously solved problem in planar geometry. This approach is valid for all continuously varying inhomogeneity profiles. One of the major advantages of the proposed method is the capability of studying two general and applicable types of RISSs. As an interesting application, a class of lens antenna based on the physical concept of the gradient refractive index material is introduced. The approach is used to analyze the EM scattering from the structure and validate strong performance of the lens.

Structural Design Principle of Small-Molecule Organic Semiconductors for Metal-Free, Visible-Light-Promoted Photocatalysis.

Science.gov (United States)

Wang, Lei; Huang, Wei; Li, Run; Gehrig, Dominik; Blom, Paul W M; Landfester, Katharina; Zhang, Kai A I

2016-08-08

Herein, we report on the structural design principle of small-molecule organic semiconductors as metal-free, pure organic and visible light-active photocatalysts. Two series of electron-donor and acceptor-type organic semiconductor molecules were synthesized to meet crucial requirements, such as 1) absorption range in the visible region, 2) sufficient photoredox potential, and 3) long lifetime of photogenerated excitons. The photocatalytic activity was demonstrated in the intermolecular C-H functionalization of electron-rich heteroaromates with malonate derivatives. A mechanistic study of the light-induced electron transport between the organic photocatalyst, substrate, and the sacrificial agent are described. With their tunable absorption range and defined energy-band structure, the small-molecule organic semiconductors could offer a new class of metal-free and visible light-active photocatalysts for chemical reactions. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

First-principles calculations of the electronic and structural properties of GaSb

Energy Technology Data Exchange (ETDEWEB)

Castaño-González, E.-E. [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Seña, N. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mendoza-Estrada, V.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Dussan, A. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mesa, F., E-mail: fredy.mesa@urosario.edu.co [Universidad del Rosario, Grupo NanoTech, Facultad de Ciencias Naturales y Matemáticas (Colombia)

2016-10-15

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

The inconstant "principle of constancy".

Science.gov (United States)

Kanzer, M

1983-01-01

antecedents of the principle of constancy, especially in relation to the teachings and influence of J. F. Herbart (1776-1841), do much to bridge the gap between psychological and neurophysiological aspects of Freud's ideas about constancy and its associated doctrine, psychic determinism. Freud's later teachings about the Nirvana principle and Eros suggest a continuum of "constancies" embodied in the structural and functional development of the mental apparatus as it evolves from primal unity with the environment (e.g., the mother-child unit) and differentiates in patterns that organize the inner and outer worlds in relation to each other.

PRINCIPLES OF HYDROGEOMORPHOLOGY AS A BASIC PRECONDITION FOR SOLUTION OF TERRITORIAL STRUCTURE OF UNITARY SYSTEM OF AGRICULTURAL, FOREST AND WATER MANAGEMENT

Directory of Open Access Journals (Sweden)

K KUDRNA

2007-07-01

Full Text Available In the presented work, the laws of hydrogeomorfhology have been defi ned on the principle of symmetry and invariance, which are to be respected at solution of territorial structure of Unitary System of Agricultural, Forest and Water Management (USAFWM. The principle of the solution is a dominant position of the geomorphologic formation Gh of a given sea-level altitude in the analyzed part of territory, which determines control and regulation of all components of water balance. The newly formed territory unit, delimited around the geomorphologic formation by water streams, was called a hydrogeomorphologic region of the third order (HGR-3.

Disposal of radwastes and recycling of wastes and structural materials -fundamental principles, concepts, results

International Nuclear Information System (INIS)

Schaller, G.; Arens, G.; Brennecke, P.; Goertz, R.; Poschner, J.; Thieme, M.

1997-01-01

This report describes the German concept for the disposal of radioactive waste, and the re-use or recycling of contaminated materials. All radioactive waste can be disposed of in deep geological formations (practised at ERAM disposal site, planned for Konrad disposal site). Radioactively contaminated material below clearance levels can proceed for disposal at waste disposal sites and incineration plants, or for re-use and recycling, especially where the material consists of contaminated steel and of buildings. The basic principles (dose limits and model structures for deriving recommendations), reference values, or limits are described. The latest concepts are described in greater detail. Waste management in Germany is compared with international concepts. (orig.) [de

Active Plasmonics: Principles, Structures, and Applications.

Science.gov (United States)

Jiang, Nina; Zhuo, Xiaolu; Wang, Jianfang

2018-03-28

Active plasmonics is a burgeoning and challenging subfield of plasmonics. It exploits the active control of surface plasmon resonance. In this review, a first-ever in-depth description of the theoretical relationship between surface plasmon resonance and its affecting factors, which forms the basis for active plasmon control, will be presented. Three categories of active plasmonic structures, consisting of plasmonic structures in tunable dielectric surroundings, plasmonic structures with tunable gap distances, and self-tunable plasmonic structures, will be proposed in terms of the modulation mechanism. The recent advances and current challenges for these three categories of active plasmonic structures will be discussed in detail. The flourishing development of active plasmonic structures opens access to new application fields. A significant part of this review will be devoted to the applications of active plasmonic structures in plasmonic sensing, tunable surface-enhanced Raman scattering, active plasmonic components, and electrochromic smart windows. This review will be concluded with a section on the future challenges and prospects for active plasmonics.

Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

International Nuclear Information System (INIS)

Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.

2016-01-01

The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study

International Nuclear Information System (INIS)

Ma Shi-Qing; Liu Ying; Ye Jin-Wen; Wang Bin

2014-01-01

The first principles calculations based on density functional theory (DFT) are employed to investigate the mechanical properties and electronic structure of N and Ta doped TiC. The result shows that the co-doping of nitrogen and tantalum dilates the lattice constant and improves the stability of TiC. Nitrogen and tantalum can signiβcantly enhance the elastic constants and elastic moduli of TiC. The results of B/G and C 12 –C 44 indicate tantalum can markedly increase the ductility of TiC. The electronic structure is calculated to describe the bonding characteristic, which revealed the strong hybridization between C-p and Ta-d and between N-p and Ti-d. The hardnessis is estimated by a semi-empirical model that is based on the Mulliken overlap population and bond length. While the weakest bond takes determinative role of the hardness of materials, the addition of Ta sharply reduces the hardness of TiC. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

First-principles study of structural and work function properties for nitrogen-doped single-walled carbon nanotubes

International Nuclear Information System (INIS)

Shao, Xiji; Li, Detian; Cai, Jianqiu; Luo, Haijun; Dong, Changkun

2016-01-01

Graphical abstract: - Highlights: • Substitutional nitrogen atom doping in capped (5, 5) SWNT is investigated. • Serious defects appear from breaks of C−N bonds with N contents of above 23.3 at.%. • Work function drops after N doping and may reach 4.1 eV. - Abstract: The structural and electronic properties of the capped (5, 5) single-walled carbon nanotube (SWNT), including the structural stability, the work function, and the charge transfer performance, are investigated for the substitutional nitrogen atom doping under different concentrations by first-principles density functional theory. The geometrical structure keeps almost intact with single or two N atom doping, while C−N bonds may break up with serious defects for N concentrations of 23.3 at.% and above. The SWNT remains metallic and the work function drops after doping due to the upward shift of Fermi level, leading to the increase of the electrical conductivity. N doping enhances the oxygen reduction activity stronger than N adsorption because of higher charge transfers.

Principles of artificial intelligence

CERN Document Server

Nilsson, Nils J

1980-01-01

A classic introduction to artificial intelligence intended to bridge the gap between theory and practice, Principles of Artificial Intelligence describes fundamental AI ideas that underlie applications such as natural language processing, automatic programming, robotics, machine vision, automatic theorem proving, and intelligent data retrieval. Rather than focusing on the subject matter of the applications, the book is organized around general computational concepts involving the kinds of data structures used, the types of operations performed on the data structures, and the properties of th

Career Education and the Marshmallow Principle.

Science.gov (United States)

Hoyt, Kenneth B.

The "Marshmallow Principle" introduced in this paper is stated as follows: "External pressure exerted on an organization to change its basic structure will, for as long as that pressure is applied, cause the organization's structure to bend and assume a new shape. Once the pressure is removed, the organization will reassume its original shape.…

The structural, mechanical, and electronic properties of LiAlB{sub 4} under pressure from first principles

Energy Technology Data Exchange (ETDEWEB)

Tayran, Ceren; Aydin, Sezgin [Department of Physics, Sciences Faculty, Gazi University, 06500, Ankara (Turkey)

2017-05-15

The structural, elastic, mechanical, and electronic properties of lithium aluminum tetraboride (LiAlB{sub 4}) under hydrostatic pressure have been investigated by using first-principles density functional theory calculations. The effects of pressure on the lattice parameters, volume, and bond lengths are studied. It is indicated from the calculated elastic constants that LiAlB{sub 4} compound is mechanically stable on 0-40 GPa pressure range. And, by means of these elastic constants set, some mechanical properties such as bulk, shear and Young's moduli, and then Poisson's ratio are determined as a function of pressure. Also, the ductile or brittle nature of LiAlB{sub 4} is examined. Additionally, using the first-principles data obtained from the geometry optimizations, the hardness of LiAlB{sub 4} is calculated, and its nature is investigated under pressure. Furthermore, in order to reveal the effects of pressure on the electronic and binding behavior of the compound, band structures, total and partial density of states, charge densities, Mulliken atomic charges, and bond overlap populations are searched as a function of pressure. To check the stability of the compound, phonon dispersion curves are calculated. And, the results are compared with the other convenient borides. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

First principles total energy calculations of the structural and electronic properties of ScxGa1-xN

International Nuclear Information System (INIS)

Moreno-Armenta, Maria Guadalupe; Mancera, Luis; Takeuchi, Noboru

2003-01-01

Using first principles total energy calculations within the the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural and electronic properties of Sc x Ga 1-x N, with Sc concentrations varying from 0% up to 100%. In particular we have studied the relative stability of several configurations of Sc x Ga 1-x N in wurtzite-like structures (the ground state configuration of GaN), or in rocksalt-like structures (the ground state configuration of ScN). It is found that for Sc concentrations less than ∼65%, the favored structure is a wurtzite-like one, while for Sc concentrations greater than ∼65%, the favored structure is a NaCl-like structure. It is also found that for the wurtzite-like crystals, the fundamental gap is large and direct. For the rocksalt crystals the fundamental gap is small and indirect, but with an additional larger direct gap. In agreement with the experiments of Little and Kordesch [Appl. Phys. Lett. 78, 2891 (2001)] we found a decrease of the band gap with the increase of the Sc concentration. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Principles and practice of sonography

International Nuclear Information System (INIS)

Fleischer, A.C.; James, A.E.

1987-01-01

This book is a text of sonographic technique, emphasizing clinical and diagnostic procedures. Ultrasound images and explanatory line drawings are placed side-by-side to facilitate interpretation. This book covers instrumentation and scanning principles, obstetric, gynecologic, abdominal, renal and urologic, pediatric, plus superficial structure sonography

Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

Directory of Open Access Journals (Sweden)

Fredrik Nilsson

2018-03-01

Full Text Available Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended dynamical mean-field theory ( G W +EDMFT. The emphasis is on conceptual and theoretical aspects rather than technical ones.

First-principles real-space tight-binding LMTO calculation of electronic structures for atomic clusters

International Nuclear Information System (INIS)

Xie, Z.L.; Dy, K.S.; Wu, S.Y.

1997-01-01

A real-space scheme has been developed for a first-principles calculation of electronic structures and total energies of atomic clusters. The scheme is based on the combination of the tight-binding linear muffin-tin orbital (TBLMTO) method and the method of real-space Green close-quote s function. With this approach, the local electronic density of states can be conveniently determined from the real-space Green close-quote s function. Furthermore, the full electron density of a cluster can be directly calculated in real space. The scheme has been shown to be very efficient due to the incorporation of the method of real-space Green close-quote s function and Delley close-quote s method of evaluating multicenter integrals. copyright 1996 The American Physical Society

Babinet's principle for optical frequency metamaterials and nanoantennas

Science.gov (United States)

Zentgraf, T.; Meyrath, T. P.; Seidel, A.; Kaiser, S.; Giessen, H.; Rockstuhl, C.; Lederer, F.

2007-07-01

We consider Babinet’s principle for metamaterials at optical frequencies and include realistic conditions which deviate from the theoretical assumptions of the classic principle such as an infinitely thin and perfectly conducting metal layer. It is shown that Babinet’s principle associates not only transmission and reflection between a structure and its complement but also the field modal profiles of the electromagnetic resonances as well as effective material parameters—a critical concept for metamaterials. Also playing an important role in antenna design, Babinet’s principle is particularly interesting to consider in this case where the metasurfaces and their complements can be regarded as variations on a folded dipole antenna array and patch antenna array, respectively.

Lagrangian optics

CERN Document Server

Lakshminarayanan, Vasudevan; Thyagarajan, K

2002-01-01

Ingeometrical optics, light propagation is analyzed in terms of light rays which define the path of propagation of light energy in the limitofthe optical wavelength tending to zero. Many features oflight propagation can be analyzed in terms ofrays,ofcourse, subtle effects near foci, caustics or turning points would need an analysis based on the wave natureoflight. Allofgeometric optics can be derived from Fermat's principle which is an extremum principle. The counterpart in classical mechanics is of course Hamilton's principle. There is a very close analogy between mechanics ofparticles and optics oflight rays. Much insight (and useful results) can be obtained by analyzing these analogies. Asnoted by H. Goldstein in his book Classical Mechanics (Addison Wesley, Cambridge, MA, 1956), classical mechanics is only a geometrical optics approximation to a wave theory! In this book we begin with Fermat's principle and obtain the Lagrangian and Hamiltonian pictures of ray propagation through various media. Given the ...

First principles simulation on the K0.8Fe2Se2 high-temperature structural superconductor

International Nuclear Information System (INIS)

Guo, Rui; Yang, Shizhong; Khosravi, Ebrahim; Zhao, Guang-Lin; Bagayoko, Diola

2013-01-01

Highlights: • The superconductor K 0.8 Fe 2 Se 2 super cell size, shape, and atomic positions are fully optimized using first principles density functional theory method. • Each K atom donates 0.8 |e| with K vacancies in the supercell, each Fe atom donates 0.4 |e|, while each Se atom gains 0.7 |e| ∼ 0.8 |e|. • Fe atoms show magnetic moment fluctuation and possible strong spin-orbital coupling. -- Abstract: Since the synthesis of the first ones in 2008, iron-based high temperature superconductors have been the subject of many studies. This great interest is partly due to their higher, upper magnetic field, smaller Fermi surface around the Γ point, and a larger coherence length. This work is focused on A x Fe 2 Se 2 structural superconductor (FeSe, 11 hierarchy; A = K, Cs) as recently observed. ARPES data show novel, electronic structure and a hole-free Fermi surface which is different from previously observed Fermi surface images. We use ab initio density functional theory method to simulate the electronic structure of the novel superconductor A x Fe 2 Se 2 . We compare this electronic structure with those of other Fe-based superconductors

ENTROPY PRODUCTION IN COLLISIONLESS SYSTEMS. II. ARBITRARY PHASE-SPACE OCCUPATION NUMBERS

International Nuclear Information System (INIS)

Barnes, Eric I.; Williams, Liliya L. R.

2012-01-01

We present an analysis of two thermodynamic techniques for determining equilibria of self-gravitating systems. One is the Lynden-Bell (LB) entropy maximization analysis that introduced violent relaxation. Since we do not use the Stirling approximation, which is invalid at small occupation numbers, our systems have finite mass, unlike LB's isothermal spheres. (Instead of Stirling, we utilize a very accurate smooth approximation for ln x!.) The second analysis extends entropy production extremization to self-gravitating systems, also without the use of the Stirling approximation. In addition to the LB statistical family characterized by the exclusion principle in phase space, and designed to treat collisionless systems, we also apply the two approaches to the Maxwell-Boltzmann (MB) families, which have no exclusion principle and hence represent collisional systems. We implicitly assume that all of the phase space is equally accessible. We derive entropy production expressions for both families and give the extremum conditions for entropy production. Surprisingly, our analysis indicates that extremizing entropy production rate results in systems that have maximum entropy, in both LB and MB statistics. In other words, both thermodynamic approaches lead to the same equilibrium structures.

Structural electronic and mechanical properties of YM2 (M=Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

Science.gov (United States)

Saidi, F.; Sebaa, N.; Mahmoudi, A.; Aourag, H.; Merad, G.; Dergal, M.

2018-06-01

We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters are in accordance with available theoretical values. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability. The results reveal that YCo2 is harder than YFe2 and YMn2.

Is Russell's vicious circle principle false or meaningless?

NARCIS (Netherlands)

Fleischhacker, L.E.

1979-01-01

P. Vardy asserts the thesis that the vicious circle principle has the same structure as Russell's paradox. But structure is not the thing itself. It is the thing objectivated from the wiewpoint of a mathematician. So this structure can be expressed in a mathematical formalism, e. g. the Λ-calculus.

FUNCTIONAL DETERMINATION AND COMPLEMENTARITY AS PRINCIPLES OF ELECTRONIC TEXTBOOKS DEVELOPMENT

Directory of Open Access Journals (Sweden)

Olena Yu. Balalaieva

2015-04-01

Full Text Available The article deals with specific principles for creating and using e-learning tools presented in the modern pedagogical literature. The author has analyzed which of these principles could be applied to electronic textbooks (in particular, the validity of such principles as individualization, interactivity, structurization was proved. Based on critical analysis of psychological and pedagogical sources the mechanical spread of completeness (integrity and continuity of the didactic cycle principle to all electronic educational editions has been stated. The invalidation of absolute and imperative application of this principle to the electronic textbooks was proved. New specific principles of electronic textbooks development — functional determination and complementarity – are proposed and theoretically grounded.

First-Principles Study of the Li-Mg-N-H System: Compound Structures and Hydrogen Storage Properties

Science.gov (United States)

Michel, Kyle; Ozolins, Vidvuds

2009-03-01

The Li-Mg-N-H system is studied with the addition of the Li4Mg(NH)3, MgNH, and Li4NH compounds using first-principles density-functional theory (DFT) calculations. A structure for the mixed imide Li4Mg(NH)3 is proposed, belonging to the Imm2 space group. A new structure for Li2Mg(NH)2 is given that has Pca21 symmetry; this compound has been previously reported as having Iba2 symmetry. The stability of the Li4Mg-imide is studied with respect to its decomposition reactions. The static, zero-point (ZPE), and vibrational energies of all relevant compounds belonging to this system are reported along with their predicted lowest-energy structures. Dehydrogenation reactions are presented that involve these phases and which are found to be spontaneously occurring within 400 K of room temperature. It is predicted that mixing LiH, LiNH2, and Li2Mg(NH)2 at 505 K will form Li4Mg(NH)3 with the release of 2.04 wt. % H2.

Influences of Stone–Wales defects on the structure, stability and electronic properties of antimonene: A first principle study

Energy Technology Data Exchange (ETDEWEB)

Hu, Yonghong, E-mail: hchyh2001@tom.com [School of Nuclear Technology and Chemistry & Biology, Hubei University of Science and Technology, Xianning 437100 (China); Wu, Yunyi [Department of Energy Materials and Technology, General Research Institute for Nonferrous Metals, Beijing (China); Zhang, Shengli [Institute of Optoelectronics & Nanomaterials, Herbert Gleiter Institute of Nanoscience, College of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China)

2016-12-15

Defects are inevitably present in materials, and their existence strongly affects the fundamental physical properties of 2D materials. Here, we performed first-principles calculations to study the structural and electronic properties of antimonene with Stone–Wales defects, highlighting the differences in the structure and electronic properties. Our calculations show that the presence of a SW defect in antimonene changes the geometrical symmetry. And the band gap decreases in electronic band structure with the decrease of the SW defect concentration. The formation energy and cohesive energy of a SW defect in antimonene are studied, showing the possibility of its existence and its good stability, respectively. The difference charge density near the SW defect is explored, by which the structural deformations of antimonene are explained. At last, we calculated the STM images for the SW defective antimonene to provide more information and characters for possible experimental observation. These results may provide meaningful references to the development and design of novel nanodevices based on new 2D materials.

Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

Science.gov (United States)

Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

2018-06-01

The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

Energy Technology Data Exchange (ETDEWEB)

Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

2016-10-01

The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

Principles of Bridge Reliability

DEFF Research Database (Denmark)

Thoft-Christensen, Palle; Nowak, Andrzej S.

The paper gives a brief introduction to the basic principles of structural reliability theory and its application to bridge engineering. Fundamental concepts like failure probability and reliability index are introduced. Ultimate as well as serviceability limit states for bridges are formulated......, and as an example the reliability profile and a sensitivity analyses for a corroded reinforced concrete bridge is shown....

First-principles Electronic Structure Calculations for Scintillation Phosphor Nuclear Detector Materials

Science.gov (United States)

Canning, Andrew

2013-03-01

Inorganic scintillation phosphors (scintillators) are extensively employed as radiation detector materials in many fields of applied and fundamental research such as medical imaging, high energy physics, astrophysics, oil exploration and nuclear materials detection for homeland security and other applications. The ideal scintillator for gamma ray detection must have exceptional performance in terms of stopping power, luminosity, proportionality, speed, and cost. Recently, trivalent lanthanide dopants such as Ce and Eu have received greater attention for fast and bright scintillators as the optical 5d to 4f transition is relatively fast. However, crystal growth and production costs remain challenging for these new materials so there is still a need for new higher performing scintillators that meet the needs of the different application areas. First principles calculations can provide a useful insight into the chemical and electronic properties of such materials and hence can aid in the search for better new scintillators. In the past there has been little first-principles work done on scintillator materials in part because it means modeling f electrons in lanthanides as well as complex excited state and scattering processes. In this talk I will give an overview of the scintillation process and show how first-principles calculations can be applied to such systems to gain a better understanding of the physics involved. I will also present work on a high-throughput first principles approach to select new scintillator materials for fabrication as well as present more detailed calculations to study trapping process etc. that can limit their brightness. This work in collaboration with experimental groups has lead to the discovery of some new bright scintillators. Work supported by the U.S. Department of Homeland Security and carried out under U.S. Department of Energy Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory.

Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

International Nuclear Information System (INIS)

Music, Denis; Ahuja, Rajeev; Schneider, Jochen M.

2006-01-01

Using first-principles methods, we have studied the electronic structure and lattice dynamics of CaPd 3 B and compared them to isostructural MgNi 3 C. CaPd 3 B possesses less electronic states at the Fermi level, but more phonon modes at low frequencies, than MgNi 3 C. According to the phonon density of states, low frequency acoustic modes are dominated by Pd states, corresponding to Ni in MgNi 3 C. Furthermore, these Pd modes show soft phonons, which may be significant for second-order phase transitions. Based on the comparison to MgNi 3 C, we suggest that the properties of these two compounds may be similar

Structural, electronic and magnetic properties of Fe{sub 2}-based full Heusler alloys: A first principle study

Energy Technology Data Exchange (ETDEWEB)

Dahmane, F., E-mail: fethallah05@gmail.com [Département de SM, Institue des sciences et des technologies, Centre universitaire de Tissemsilt, 38000, Tissemsilt (Algeria); Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Mogulkoc, Y. [Department of Engineering Physics, Ankara University, Ankara (Turkey); Doumi, B.; Tadjer, A. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia); Rai, D.P. [Department of Physics, Pachhunga University College, Aizawl-796001 (India); Murtaza, G. [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Varshney, Dinesh [Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India)

2016-06-01

Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe{sub 2}XAl (X=Cr, Mn, Ni) compounds in both the Hg{sub 2}CuTi and Cu{sub 2}MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu{sub 2}MnAl-type structure is energetically more stable than the Hg{sub 2}CuTi-type structure for the Fe{sub 2}CrAl and Fe{sub 2}MnAl compounds at the equilibrium volume. The full Heusler compounds Fe{sub 2}XAl (X=Cr, Mn) are half-metallic in the Cu{sub 2}MnAl-type structure. Fe{sub 2}NiAl has a metallic character in both CuHg{sub 2}Ti and AlCu{sub 2}Mn-type structures. The total magnetic moments of the Fe{sub 2}CrAl and Fe{sub 2}MnAl compounds are 1.0 and 2.0 μ{sub B}, respectively, which are in agreement with the Slater–Pauling rule M{sub tot}=Z{sub tot}− 24.

Structural, electronic and optical properties of silver delafossite oxides: A first-principles study with hybrid functional

International Nuclear Information System (INIS)

Kumar, Mukesh; Persson, Clas

2013-01-01

Ternary delafossite compounds are potential materials for optoelectronic devices. Employing a first-principles method, we calculate the structural, electronic, and optical properties of the silver based compounds AgMO 2 (M=Al, Ga or In), which crystallize in delafossite structure. Our calculations show that these AgMO 2 oxides have indirect band gaps and the gap energies are in the region of 1.6–3.0 eV whereas, the lowest direct band gap energies are estimated in the range of 2.6–4.3 eV. Furthermore, we find that AgMO 2 compounds exhibit a strong anisotropy for the dielectric function and absorption spectra. The absorption onset for these compounds occurs well above the band gap energies. Overall, we show that the hybrid functional improves the lattice parameters and band gap energies and the calculated values are in good agreement with the experimental values

Theory of group extension, Shubnikov-Curie principle and phase transformations

International Nuclear Information System (INIS)

Koptsik, V.A.; Talis, A.L.

1983-01-01

It is shown, that the generalized Curie principle (GCP) is the principle of nondecreasing abstract symmetry under structural transformations in (quasi) isolated physical systems. Asymmetry of such systems at any structural level is compensated by their symmetrization at another one, transformation of the old and appearance of qualitatively new symmetries. A corresponding situation is preserved also at the description level (mathematical simulation) of physical systems. Structural levels of substance arrangement and forms of connection between them, reflected by the Shubnikov-Curie (SCP) and GCP are inexhaustible. With the discovery of new structural levels and new forms of relations between them can be discovered and new forms of SCP, which can not be exhausted in the given work

Reversal of the lattice structure in SrCoOx epitaxial thin films studied by real-time optical spectroscopy and first-principles calculations

OpenAIRE

Choi, Woo Seok; Jeen, Hyoungjeen; Lee, Jun Hee; Seo, S. S. Ambrose; Cooper, Valentino R.; Rabe, Karin M.; Lee, Ho Nyung

2013-01-01

Using real-time spectroscopic ellipsometry, we directly observed a reversible lattice and electronic structure evolution in SrCoOx (x = 2.5 - 3) epitaxial thin films. Drastically different electronic ground states, which are extremely susceptible to the oxygen content x, are found in the two topotactic phases, i.e. the brownmillerite SrCoO2.5 and the perovskite SrCoO3. First principles calculations confirmed substantial differences in the electronic structure, including a metal-insulator tran...

Rényi entropies and topological quantum numbers in 2D gapped Dirac materials

International Nuclear Information System (INIS)

Bolívar, Juan Carlos; Romera, Elvira

2017-01-01

New topological quantum numbers are introduced by analyzing complexity measures and relative Rényi entropies in silicene in the presence of perpendicular electric and magnetic fields. These topological quantum numbers characterize the topological insulator and band insulator phases in silicene. In addition, we have found that, these information measures reach extremum values at the charge neutrality points. These results are valid for other 2D gapped Dirac materials analogous to silicene with a buckled honeycomb structure and a significant spin-orbit coupling. - Highlights: • Topological quantum numbers (Chern-like numbers) by Rényi entropies in silicene. • These topological numbers characterize silicene topological and band insulator phases. • These information measures reach extremum values at the charge neutrality points. • These results are valid for other 2D gapped Dirac materials analogous to silicene.

Bernoulli's Principle

Science.gov (United States)

Hewitt, Paul G.

2004-01-01

Some teachers have difficulty understanding Bernoulli's principle particularly when the principle is applied to the aerodynamic lift. Some teachers favor using Newton's laws instead of Bernoulli's principle to explain the physics behind lift. Some also consider Bernoulli's principle too difficult to explain to students and avoid teaching it…

Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

Science.gov (United States)

Morishita, Tetsuya

2009-05-21

We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

Basic principles

International Nuclear Information System (INIS)

Wilson, P.D.

1996-01-01

Some basic explanations are given of the principles underlying the nuclear fuel cycle, starting with the physics of atomic and nuclear structure and continuing with nuclear energy and reactors, fuel and waste management and finally a discussion of economics and the future. An important aspect of the fuel cycle concerns the possibility of ''closing the back end'' i.e. reprocessing the waste or unused fuel in order to re-use it in reactors of various kinds. The alternative, the ''oncethrough'' cycle, discards the discharged fuel completely. An interim measure involves the prolonged storage of highly radioactive waste fuel. (UK)

General principles of neutron activation analysis

International Nuclear Information System (INIS)

Dostal, J.; Elson, C.

1980-01-01

Aspects of the principles of atomic and nuclear structure and the processes of radioactivity, nuclear transformation, and the interaction of radiations with matter which are of direct relevance to neutron activation analysis and its application to geologic materials are discussed. (L.L.)

First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene

Science.gov (United States)

Luan, Zhaohui; Zhao, Lei; Chang, Hao; Sun, Dan; Tan, Changlong; Huang, Yuewu

2017-11-01

The structural, electronic and magnetic properties of Eu-doped phosphorene with different doping concentrations were investigated by first-principles calculations for the first time. The calculations show that Eu-doped phosphorene systems are stable and have the large magnetic moments of more than 6 μB by 2.7, 6.25 and 12.5 at.% doping concentrations. The major contribution to the magnetic moment stems from the 4f states of Eu-doped atom. Meanwhile, Eu-doped atom introduces the impurity bands which can be changed by different doping concentrations. In order to determine the magnetic interaction, the different configurations for two Eu atoms doping in 3 × 3 × 1 phosphorene supercell were studied, which reveals that all of the configurations tend to form ferromagnetic. These results can provide references for inducing large magnetism of two-dimensional phosphorene, which are valuable for their applications in spintronic devices and novel semiconductor materials.

First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

2014-09-15

A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

The principle of the Internet evolving and a conjecture on the optimal structure of the Internet

International Nuclear Information System (INIS)

Ying, Li; Hong-Duo, Cao; Xiu-Ming, Shan; Yong, Ren; Jian, Yuan

2009-01-01

In this paper we will give the statistical characteristics and general principles of an optimal structure of the Internet, which is a scale-free network. Since the purpose of the Internet is to allow fast and easy communication, the average path length is used to measure the performance of the network, and the number of edges of the network is used as a metric of its cost. Based on this, the goal of this Internet optimization problem is to obtain the highest performance with the lowest cost. A multi goal optimization problem is proposed to model this problem. By using two empirical formulas of and , we are able to find the statistical characteristics of the optimal structure. There is a critical power law exponent α c for the Internet with power law degree distribution, at which the Internet can obtain a relatively good performance with a low cost. We find that this α c is approximately 2.1

The structural, electronic and phonon behavior of CsPbI_3: A first principles study

International Nuclear Information System (INIS)

Bano, Amreen; Khare, Preeti; Parey, Vanshree; Shukla, Aarti; Gaur, N. K.

2016-01-01

Metal halide perovskites are optoelectronic materials that have attracted enormous attention as solar cells with power conversion efficiencies reaching 20%. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the electronic and phonon properties of the inorganic part of this compounds. A theoretical study of structural, electronic and phonon properties of metal-halide cubic perovskite, CsPbI_3 is presented, using first-principles calculations with planewave pseudopotential method as personified in PWSCF code. In this approach local density approximation (LDA) is used for exchange-correlation potential.

First-principles study of the Pd–Si system and Pd(001)/SiC(001) hetero-structure

Energy Technology Data Exchange (ETDEWEB)

Turchi, P.E.A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ivashchenko, V.I. [National Academy of Sciences of Ukraine (NASU), Kiev (Ukraine)

2014-11-01

First-principles molecular dynamics simulations of the Pd(001)/3C–SiC(001) nano-layered structure were carried out at different temperatures ranging from 300 to 2100 K. Various PdSi (Pnma, Fm3m, P6m2, Pm3m), Pd₂Si (P6⁻2m, P6₃/mmc, P3m1, P3⁻1m) and Pd₃Si (Pnma, P6₃22, Pm3m, I4/mmm) structures under pressure were studied to identify the structure of the Pd/Si and Pd/C interfaces in the Pd/SiC systems at high temperatures. It was found that a large atomic mixing at the Pd/Si interface occurred at 1500–1800 K, whereas the Pd/C interface remained sharp even at the highest temperature of 2100 K. At the Pd/C interface, voids and a graphite-like clustering were detected. Palladium and silicon atoms interact at the Pd/Si interface to mostly form C22-Pd₂Si and D0₁₁-Pd₃Si fragments, in agreement with experiment.

First principles study of structural, electronic and optical properties of polymorphic forms of Rb 2Te

Science.gov (United States)

Alay-e-Abbas, S. M.; Shaukat, A.

2011-05-01

First-principles density functional theory calculations have been performed for structural, electronic and optical properties of three polymorphic forms of rubidium telluride. Our calculations show that the sequence of pressure induced phase transitions for Rb 2Te is Fm3¯m → Pnma → P6 3/mmc which is governed by the coordination numbers of the anions. From our calculated low transition pressure value for the Fm3¯m phase to the Pnma phase transition of Rb 2Te, the experimentally observed meta-stability of Fm3¯m phase at ambient conditions seems reasonable. The electronic band structure has been calculated for all the three phases and the change in the energy band gap is discussed for the transitioning phases. The energy band gaps obtained for the three phases of Rb 2Te decrease on going from the meta-stable phase to the high-pressure phases. Total and partial density of states for the polymorphs of Rb 2Te has been computed to elucidate the contribution of various atomic states on the electronic band structure. Furthermore, optical properties for all the polymorphic forms have been presented in form of the complex dielectric function.

The determination of the structure of γ-alumina using empirical and first principle calculations and supporting experiment

International Nuclear Information System (INIS)

Paglia, G.; Buckely, C.E.; O'Connor, B.H.; Van Riessen, A.; Rohl, A.L.; Gale, J.D.

2002-01-01

Full text: Because of its hardness, abrasion resistance, mechanical strength, corrosion resistance, and good electrical insulation, alumina (AI 2 O 3 ) is a material of high technological and industrial significance. Alumina exists in a variety of metastable structures including the γ, η, θ, K, and χ aluminas, as well as its stable α alumina phase. The crystal structure of the γ-phase in alumina has attracted considerable attention over the past 40 years, with various reports attributing either a cubic or tetragonal structure to this phase. Consensus on the definitive structure of γ-alumina (γ-AI 2 O 3 ) has yet to be reached. Rapid advancement has occurred in the field of computational materials science in recent times. Huge advances in computing power during this period have made ft possible to apply the laws of quantum mechanics to the study of macroscopic properties of real materials at the atomic level. Predicting the properties of materials by theoretical means complements the traditional experimental approaches. This research is directed at determining the structure of γ-Al 2 O 3 using theoretical first principles and empirical computational techniques combined with experimental methods. The purpose of this presentation is to discuss the problems associated with determining the structure of γ-AI 2 O 3 and to outline the methodology being applied to solve it. Copyright (2002) Australian X-ray Analytical Association Inc

The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs{sub 2} from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Ciftci, Yasemin Oe. [Gazi University Teknikokullar, Department of Physics, Faculty of Sciences, Ankara (Turkey); Evecen, Meryem; Aldirmaz, Emine [Amasya University, Department of Physics, Faculty of Arts and Sciences, Amasya (Turkey)

2017-01-15

First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs{sub 2} with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young's modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress-finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs{sub 2} are positive, indicating the dynamical stability of the studied compound. (orig.)

The Principle of Proportionality

DEFF Research Database (Denmark)

Bennedsen, Morten; Meisner Nielsen, Kasper

2005-01-01

Recent policy initiatives within the harmonization of European company laws have promoted a so-called "principle of proportionality" through proposals that regulate mechanisms opposing a proportional distribution of ownership and control. We scrutinize the foundation for these initiatives...... in relationship to the process of harmonization of the European capital markets.JEL classifications: G30, G32, G34 and G38Keywords: Ownership Structure, Dual Class Shares, Pyramids, EU companylaws....

First-principles calculations of vacancy effects on structural and electronic properties of TiCx and TiNx

International Nuclear Information System (INIS)

Dridi, Z.; Bouhafs, B.; Ruterana, P.; Aourag, H.

2002-01-01

First-principles calculations have been used to study the effect of vacancies on the structural and electronic properties in substoichiometric TiC x and TiN x . The effect of vacancies on equilibrium volumes, bulk moduli, electronic band structures and density of states of the substoichiometric phases was studied using a full-potential linear augmented plane-wave method. A model structure of eight-atom supercells with ordered vacancies within the carbon and nitrogen sublattices is used. We find that the lattice parameters of the studied stoichiometries in both TiC x and TiN x are smaller than that of ideal stoichiometric TiC and TiN. Our results for the variation of the lattice parameters and the bulk moduli for TiC x are found to be in good agreement with experiment. The variation of the energy gaps with the atomic concentration ratio shows that these compounds present the same trends. Results for TiC x are compared to a recent full-potential calculation with relaxed 16-atom supercells

The effect of boron concentration on the structure and elastic properties of Ru-Ir alloys: first-principles calculations

Science.gov (United States)

Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen

2018-04-01

The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.

Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study.

Science.gov (United States)

Bouzid, Assil; Le Roux, Sébastien; Ori, Guido; Boero, Mauro; Massobrio, Carlo

2015-07-21

First-principles molecular dynamics simulations based on density functional theory are employed for a comparative study of structural and bonding properties of two stoichiometrically identical chalcogenide glasses, GeSe4 and GeS4. Two periodic cells of 120 and 480 atoms are adopted. Both glasses feature a coexistence of Ge-centered tetrahedra and Se(S) homopolar connections. Results obtained for N = 480 indicate substantial differences at the level of the Se(S) environment, since Ge-Se-Se connections are more frequent than the corresponding Ge-S-S ones. The presence of a more prominent first sharp diffraction peak in the total neutron structure factor of glassy GeS4 is rationalized in terms of a higher number of large size rings, accounting for extended Ge-Se correlations. Both the electronic density of states and appropriate electronic localization tools provide evidence of a higher ionic character of Ge-S bonds when compared to Ge-Se bonds. An interesting byproduct of these investigations is the occurrence of discernible size effects that affect structural motifs involving next nearest neighbor distances, when 120 or 480 atoms are used.

Widened Mazing principle for interpreting curves of nonisothermal deformation in tests with hold up

Energy Technology Data Exchange (ETDEWEB)

Kul' chikhin, E T; Martynenko, M E; Sadakov, O S [Chelyabinskij Politekhnicheskij Inst. (USSR)

1979-11-01

Principle of plotting deformation diagrams, is obtained from the results of the analysis of structural model behaviour of cyclically stable medium when using the arbitrary program for repeated-variable non-isothermal loading with hold up (creep, relaxation). The principle uses the instantaneous diagram of intial (or cyclic) deformation and is based on the formation rules of material ''memory'' about loading prehistory. Experimental investigations carried out using the 1Kh18N9T structural alloys show that the above principle is satisfactory.

Design principles and developmental mechanisms underlying retinal mosaics.

Science.gov (United States)

Reese, Benjamin E; Keeley, Patrick W

2015-08-01

Most structures within the central nervous system (CNS) are composed of different types of neuron that vary in both number and morphology, but relatively little is known about the interplay between these two features, i.e. about the population dynamics of a given cell type. How such arrays of neurons are distributed within a structure, and how they differentiate their dendrites relative to each other, are issues that have recently drawn attention in the invertebrate nervous system, where the genetic and molecular underpinnings of these organizing principles are being revealed in exquisite detail. The retina is one of the few locations where these principles have been extensively studied in the vertebrate CNS, indeed, where the design principles of 'mosaic regularity' and 'uniformity of coverage' were first explicitly defined, quantified, and related to each other. Recent studies have revealed a number of genes that influence the formation of these histotypical features in the retina, including homologues of those invertebrate genes, although close inspection reveals that they do not always mediate comparable developmental processes nor elucidate fundamental design principles. The present review considers just how pervasive these features of 'mosaic regularity' and 'uniform dendritic coverage' are within the mammalian retina, discussing the means by which such features can be assessed in the mature and developing nervous system and examining the limitations associated with those assessments. We then address the extent to which these two design principles co-exist within different populations of neurons, and how they are achieved during development. Finally, we consider the neural phenotypes obtained in mutant nervous systems, to address whether a prospective gene of interest underlies those very design principles. © 2014 The Authors. Biological Reviews © 2014 Cambridge Philosophical Society.

Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

Science.gov (United States)

Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

2013-06-01

The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

KAUST Repository

Zhang, Xuejing; Mi, Wenbo; Guo, Zaibing; Cheng, Yingchun; Chen, Guifeng; Bai, Haili

2014-01-01

We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

Silicene on metal substrates: A first-principles study on the emergence of a hierarchy of honeycomb structures

International Nuclear Information System (INIS)

Kaltsas, D.; Tsetseris, L.; Dimoulas, A.

2014-01-01

Experimental studies have reported several types of Si monolayer structures that are formed on metal surfaces. These structures typically show the topology of a honeycomb bonding network, but differ in terms of corrugation and surface coverage. Using first-principles calculations, we identify atomic-scale mechanisms that underlie the appearance of different configurations as coverage increases during Si deposition on silver. The key point is that any extra Si adatoms that land on preformed silicene films can be incorporated in the honeycomb network and form bonds with underlying Ag atoms. As a result, the corrugation profile changes, giving rise to varying overlayer geometries. We also show that the same set of mechanisms control the appearance of silicene films on an iridium substrate. The results address available experimental data, but also probe the stability and properties of silicene wetting films that have not been observed yet.

The electronic structure and ferromagnetism of TM (TM=V, Cr, and Mn)-doped BN(5, 5) nanotube: A first-principles study

International Nuclear Information System (INIS)

He, K.H.; Zheng, G.; Chen, G.; Wan, M.; Ji, G.F.

2008-01-01

We study the electronic structure and ferromagnetism of V-, Cr-, and Mn-doped single-wall BN(5, 5) nanotube by using polarized spin calculations within first principles. The optimized structures show that the transition-metal atoms move outwards and the calculated electronic properties demonstrate that the isolated V-, Cr-, and Mn-doped BN(5, 5) nanotubes show half-metallicity. The total ferromagnetic moments are 2μ B , 3.02μ B , and 3.98μ B for V-, Cr-, and Mn-doped BN(5, 5), respectively. The study suggests that such transition-metal (TM)-doped nanotubes may be useful in spintronics and nanomagnets

Structural, electronic, elastic and thermal properties of Li{sub 2}AgSb. First-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Li, Ji-Hong [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Longdong Univ., Qingyang (China). College of Physics and Electronic Engineering; Zhu, Xu-Hui [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education; Ji, Guang-Fu [Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory of Shock Wave and Detonation Physics

2015-07-01

Based on the first-principles density functional theory calculations combined with the quasi-harmonic Debye model, the pressure dependencies of the structural, elastic, electronic and thermal properties of Li{sub 2}AgSb were systematically investigated. The calculated lattice parameters and unit cell volume of Li{sub 2}AgSb at the ground state were in good agreement with the available experimental data. The obtained elastic constants, the bulk modulus and the shear modulus revealed that Li{sub 2}AgSb is mechanically stable and behaves in a ductile manner under the applied pressure. The elasticity-relevant properties, the Young's modulus and the Poisson's ratio showed that pressure can enhance the stiffness of Li{sub 2}AgSb and that Li{sub 2}AgSb is mechanically stable up to 20 GPa. The characteristics of the band structure and the partial density of states of Li{sub 2}AgSb were analysed, showing that Li{sub 2}AgSb is a semiconductor with a direct band gap of 217 meV at 0 GPa and that the increasing pressure can make the band structure of Li{sub 2}AgSb become an indirect one. Studies have shown that, unlike temperature, pressure has little effect on the heat capacity and the thermal expansion coefficient of Li{sub 2}AgSb.

Single-field consistency relations of large scale structure part III: test of the equivalence principle

Energy Technology Data Exchange (ETDEWEB)

Creminelli, Paolo [Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste, 34151 (Italy); Gleyzes, Jérôme; Vernizzi, Filippo [CEA, Institut de Physique Théorique, Gif-sur-Yvette cédex, F-91191 France (France); Hui, Lam [Physics Department and Institute for Strings, Cosmology and Astroparticle Physics, Columbia University, New York, NY, 10027 (United States); Simonović, Marko, E-mail: creminel@ictp.it, E-mail: jerome.gleyzes@cea.fr, E-mail: lhui@astro.columbia.edu, E-mail: msimonov@sissa.it, E-mail: filippo.vernizzi@cea.fr [SISSA, via Bonomea 265, Trieste, 34136 (Italy)

2014-06-01

The recently derived consistency relations for Large Scale Structure do not hold if the Equivalence Principle (EP) is violated. We show it explicitly in a toy model with two fluids, one of which is coupled to a fifth force. We explore the constraints that galaxy surveys can set on EP violation looking at the squeezed limit of the 3-point function involving two populations of objects. We find that one can explore EP violations of order 10{sup −3}÷10{sup −4} on cosmological scales. Chameleon models are already very constrained by the requirement of screening within the Solar System and only a very tiny region of the parameter space can be explored with this method. We show that no violation of the consistency relations is expected in Galileon models.

Principles of systems science

CERN Document Server

Mobus, George E

2015-01-01

This pioneering text provides a comprehensive introduction to systems structure, function, and modeling as applied in all fields of science and engineering. Systems understanding is increasingly recognized as a key to a more holistic education and greater problem solving skills, and is also reflected in the trend toward interdisciplinary approaches to research on complex phenomena. The subject of systems science, as a basis for understanding the components and drivers of phenomena at all scales, should be viewed with the same importance as a traditional liberal arts education. Principles of Systems Science contains many graphs, illustrations, side bars, examples, and problems to enhance understanding. From basic principles of organization, complexity, abstract representations, and behavior (dynamics) to deeper aspects such as the relations between information, knowledge, computation, and system control, to higher order aspects such as auto-organization, emergence and evolution, the book provides an integrated...

Solid electrolytes general principles, characterization, materials, applications

CERN Document Server

Hagenmuller, Paul

1978-01-01

Solid Electrolytes: General Principles, Characterization, Materials, Applications presents specific theories and experimental methods in the field of superionic conductors. It discusses that high ionic conductivity in solids requires specific structural and energetic conditions. It addresses the problems involved in the study and use of solid electrolytes. Some of the topics covered in the book are the introduction to the theory of solid electrolytes; macroscopic evidence for liquid nature; structural models; kinetic models; crystal structures and fast ionic conduction; interstitial motion in

Principles of Linguistic Composition Below and Beyond the Clause—Elements of a semantic combinatorial system

DEFF Research Database (Denmark)

Bundgaard, Peer

2006-01-01

beyond the scope of the clause. To this end it exposes two major principles of semantic combination that are active through all levels of linguistic composition: viz. frame-schematic structure and narrative structure. These principles are considered as being components of a semantic combinatorial system...

Theoretical formulation of finite-dimensional discrete phase spaces: I. Algebraic structures and uncertainty principles

International Nuclear Information System (INIS)

Marchiolli, M.A.; Ruzzi, M.

2012-01-01

We propose a self-consistent theoretical framework for a wide class of physical systems characterized by a finite space of states which allows us, within several mathematical virtues, to construct a discrete version of the Weyl–Wigner–Moyal (WWM) formalism for finite-dimensional discrete phase spaces with toroidal topology. As a first and important application from this ab initio approach, we initially investigate the Robertson–Schrödinger (RS) uncertainty principle related to the discrete coordinate and momentum operators, as well as its implications for physical systems with periodic boundary conditions. The second interesting application is associated with a particular uncertainty principle inherent to the unitary operators, which is based on the Wiener–Khinchin theorem for signal processing. Furthermore, we also establish a modified discrete version for the well-known Heisenberg–Kennard–Robertson (HKR) uncertainty principle, which exhibits additional terms (or corrections) that resemble the generalized uncertainty principle (GUP) into the context of quantum gravity. The results obtained from this new algebraic approach touch on some fundamental questions inherent to quantum mechanics and certainly represent an object of future investigations in physics. - Highlights: ► We construct a discrete version of the Weyl–Wigner–Moyal formalism. ► Coherent states for finite-dimensional discrete phase spaces are established. ► Discrete coordinate and momentum operators are properly defined. ► Uncertainty principles depend on the topology of finite physical systems. ► Corrections for the discrete Heisenberg uncertainty relation are also obtained.

First-principles study on the phase transition, elastic properties and electronic structure of Pt3Al alloys under high pressure

International Nuclear Information System (INIS)

Liu, Yanjun; Huang, Huawei; Pan, Yong; Zhao, Guanghui; Liang, Zheng

2014-01-01

Highlights: • The phase transition of Pt 3 Al alloys occurs at 60 GPa. • The elastic modulus of Pt 3 Al alloys increase with increasing pressure. • The cubic structure has good resistance to volume deformation under high pressure. • The pressure enhances the hybridization between Pt atom and Al atom. - Abstract: The phase transition, formation enthalpies, elastic properties and electronic structure of Pt 3 Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt 3 Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E F decrease. The cubic Pt 3 Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt–Al metallic bonds under high pressure

The gauge principle vs. the equivalence principle

International Nuclear Information System (INIS)

Gates, S.J. Jr.

1984-01-01

Within the context of field theory, it is argued that the role of the equivalence principle may be replaced by the principle of gauge invariance to provide a logical framework for theories of gravitation

Structural, elastic, and electronic properties of new 211 MAX phase Nb{sub 2}GeC from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Shein, I.R. [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation)

2013-02-01

Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, Music-Sharp-Sign 194) ternary phase Nb{sub 2}GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb{sub 2}GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C{sub ij}), bulk modulus (B), compressibility ({beta}), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb{sub 2}GeC was discussed using electron density maps and Bader's charge analysis.

The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

International Nuclear Information System (INIS)

Qi, Lei; Jin, Yuchun; Zhao, Yuhong; Yang, Xiaomin; Zhao, Hui; Han, Peide

2015-01-01

Highlights: • Structural, elastic, electronic properties and Debye temperature under pressure. • Higher hardness of Ni 3 Mo compound may be obtained when pressure increases. • Proper pressure can improve the ductility but excess pressure was just the opposite. • Ni 3 Mo compound has no structural phase transformation under pressure up to 30 GPa. • Debye temperatures increase with increasing pressure. - Abstract: With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni 3 Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni 3 Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio υ are calculated by the Voigt–Reuss–Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni 3 Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature Θ D calculated from elastic constants increases along with the pressure

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

Science.gov (United States)

Zhang, Yu; Tang, Fu-Ling; Xue, Hong-Tao; Lu, Wen-Jiang; Liu, Jiang-Fei; Huang, Min

2015-02-01

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about -1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about -6.5 to -5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about -5.0 to -1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

Interfacial bonding and electronic structure of GaN/GaAs interface: A first-principles study

International Nuclear Information System (INIS)

Cao, Ruyue; Zhang, Zhaofu; Wang, Changhong; Li, Haobo; Dong, Hong; Liu, Hui; Wang, Weichao; Xie, Xinjian

2015-01-01

Understanding of GaN interfacing with GaAs is crucial for GaN to be an effective interfacial layer between high-k oxides and III-V materials with the application in high-mobility metal-oxide-semiconductor field effect transistor (MOSFET) devices. Utilizing first principles calculations, here, we investigate the structural and electronic properties of the GaN/GaAs interface with respect to the interfacial nitrogen contents. The decrease of interfacial N contents leads to more Ga dangling bonds and As-As dimers. At the N-rich limit, the interface with N concentration of 87.5% shows the most stability. Furthermore, a strong band offsets dependence on the interfacial N concentration is also observed. The valance band offset of N7 with hybrid functional calculation is 0.51 eV. The electronic structure analysis shows that significant interface states exist in all the GaN/GaAs models with various N contents, which originate from the interfacial dangling bonds and some unsaturated Ga and N atoms. These large amounts of gap states result in Fermi level pinning and essentially degrade the device performance

Port pricing : principles, structure and models

OpenAIRE

Meersman, Hilde; Strandenes, Siri Pettersen; Van de Voorde, Eddy

2014-01-01

Price level and price transparency are input to shippers’ choice of supply chain and transport mode. In this paper, we analyse current port pricing structures in the light of the pricing literature and consider opportunities for improvement. We present a detailed overview of pricing criteria, who sets prices and who ultimately foots the bill for port-of-call charges, cargo-handling fees and congestion charges. Current port pricing practice is based on a rather linear structure and fails to in...

First-principles study on the structure, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds

Energy Technology Data Exchange (ETDEWEB)

Pan, Y. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Guan, W.M.; Zhang, K.H. [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Fan, X.F. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)

2013-11-15

The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}, and the Poisson's ratio and B/G ratio of TMB{sub 4} follow the order of CrB{sub 4}principles calculations show that the intrinsic hardness of CrB{sub 4} and ReB{sub 4} are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB{sub 4} and ReB{sub 4} is bigger than 40 GPa. • The hardness of TMB{sub 4} is calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}. • The trend of hardness for TMB{sub 4} is consistent with the variation of elastic modulus. • The C{sub 22} value of TMB{sub 4} is bigger than that of C{sub 11} and C{sub 33}. • The high hardness of TMB{sub 4} is originated from the B–B bonds cage.

Nanofabrication principles, capabilities and limits

CERN Document Server

Cui, Zheng

2017-01-01

This second edition of Nanofabrication is one of the most comprehensive introductions on nanofabrication technologies and processes. A practical guide and reference, this book introduces readers to all of the developed technologies that are capable of making structures below 100nm. The principle of each technology is introduced and illustrated with minimum mathematics involved. Also analyzed are the capabilities of each technology in making sub-100nm structures, and the limits of preventing a technology from going further down the dimensional scale. This book provides readers with a toolkit that will help with any of their nanofabrication challenges.

First principles examination of electronic structure and optical features of 4H-GaN1-xPx polytype alloys

Science.gov (United States)

Laref, A.; Hussain, Z.; Laref, S.; Yang, J. T.; Xiong, Y. C.; Luo, S. J.

2018-04-01

By using first-principles calculations, we compute the electronic band structures and typical aspects of the optical spectra of hexagonally structured GaN1-xPx alloys. Although a type III-V semiconductor, GaP commonly possesses a zinc-blende structure with an indirect band gap; as such, it may additionally form hexagonal polytypes under specific growth conditions. The electronic structures and optical properties are calculated by combining a non-nitride III-V semiconductor and a nitride III-V semiconductor, as GaP and GaN crystallizing in a 4H polytype, with the N composition ranging between x = 0-1. For all studied materials, the energy gap is found to be direct. The optical properties of the hexagonal materials may illustrate the strong polarization dependence owing to the crystalline anisotropy. This investigation for GaN1-xPx alloys is anticipated to supply paramount information for applications in the visible/ultraviolet spectral regions. At a specific concentration, x, these alloys would be exclusively appealing candidates for solar-cell applications.

The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

2014-10-15

The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

Principles of mathematical modeling

CERN Document Server

Dym, Clive

2004-01-01

Science and engineering students depend heavily on concepts of mathematical modeling. In an age where almost everything is done on a computer, author Clive Dym believes that students need to understand and "own" the underlying mathematics that computers are doing on their behalf. His goal for Principles of Mathematical Modeling, Second Edition, is to engage the student reader in developing a foundational understanding of the subject that will serve them well into their careers. The first half of the book begins with a clearly defined set of modeling principles, and then introduces a set of foundational tools including dimensional analysis, scaling techniques, and approximation and validation techniques. The second half demonstrates the latest applications for these tools to a broad variety of subjects, including exponential growth and decay in fields ranging from biology to economics, traffic flow, free and forced vibration of mechanical and other systems, and optimization problems in biology, structures, an...

Study of an effective structural system with rational parameters based on main energy principles

Directory of Open Access Journals (Sweden)

Toporkova Katerina

2017-01-01

Full Text Available The effective architectural and construction system with rational parameters based on main energy principles applied to construction of buildings and constructions with a small-step and large-step frames, representing the metal frame of full factory production collected in spatial system on high-strength bolts and previously strained combined prestressed concrete slabs which formed without timbering is proposed in this paper. The main constructive and technological features of the proposed frame, which allows reducing construction period, increasing working efficiency, and reducing labor intensity by using factory-made materials, quick erection of all process elements through the use of highstrength bolts is considered. The advantages of this constructive system in comparison with alternative systems are shown. The basic concepts of "rational decisions" to the design, namely, the objective of the optimal management of the structure parameters, which can not only improve its basic performance indicators, but also, and most importantly, improve operational reliability, is presented.

Principles of Sociology in Systems Engineering

Science.gov (United States)

Watson, Michael D.; Andrews, James G.; Larsen, Jordan A.

2017-01-01

Systems engineering involves both the integration of the system and the integration of the disciplines which develop and operate the system. Integrating the disciplines is a sociological effort to bring together different groups, often with different terminology, to achieve a common goal, the system. The focus for the systems engineer is information flow through the organization, between the disciplines, to ensure the system is developed and operated with all relevant information informing system decisions. Robert K. Merton studied the sociological principles of the sciences and the sociological principles he developed apply to systems engineering. Concepts such as specification of ignorance, common terminology, opportunity structures, role-sets, and the reclama (reconsideration) process are all important sociological approaches that should be employed by the systems engineer. In bringing the disciplines together, the systems engineer must also be wary of social ambivalence, social anomie, social dysfunction, insider-outsider behavior, unintended consequences, and the self-fulfilling prophecy. These sociological principles provide the systems engineer with key approaches to manage the information flow through the organization as the disciplines are integrated and share their information. This also helps identify key sociological barriers to information flow through the organization. This paper will discuss this theoretical basis for the application of sociological principles to systems engineering.

First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

Science.gov (United States)

Zheng, Fubao; Zhang, Qinfang; Meng, Qiangqiang; Wang, Baolin; Song, Fengqi; Yunoki, Seiji; Wang, Guanghou

2018-04-01

Using the first-principles calculations based on the density functional theory, we have studied the bulk defect formation and surface structures of Sm2CuO4. To ensure the accuracy of calculations, the spin order of Cu atoms is rechecked and it is the well-known nearest-neighbor antiferromagnetic ground state, which can be attributed to the hole-mediated superexchange through the strong pdσ hybridization interaction between Cu dx2-y2 electron and the neighboring oxygen px (or py) electron. Under each present experimental condition, the Sm vacancy has a very high formation energy and is unlikely to be stable. The Cu vacancy is a shallow acceptor, which is preferred under O-rich conditions, whereas the O vacancy is a donor and energetically favorable under O-poor conditions. To construct its (001) surface structure, CuOO, CuO, and Cu terminated surfaces are found to be most favorable under different experimental conditions. The stable surface structures are always accompanied by significant surface atomic reconstructions and electron charge redistribution, which are intimately correlated to each other.

First Principles Modeling of Phonon Heat Conduction in Nanoscale Crystalline Structures

International Nuclear Information System (INIS)

Mazumder, Sandip; Li, Ju

2010-01-01

of optical phonons, and (2) by developing a suite of numerical algorithms for solution of the BTE for phonons. The suite of numerical algorithms includes Monte Carlo techniques and deterministic techniques based on the Discrete Ordinates Method and the Ballistic-Diffusive approximation of the BTE. These methods were applied to calculation of thermal conductivity of silicon thin films, and to simulate heat conduction in multi-dimensional structures. In addition, thermal transport in silicon nanowires was investigated using two different first principles methods. One was to apply the Green-Kubo formulation to an equilibrium system. The other was to use Non-Equilibrium Molecular Dynamics (NEMD). Results of MD simulations showed that the nanowire cross-sectional shape and size significantly affects the thermal conductivity, as has been found experimentally. In summary, the project clarified the role of various phonon modes - in particular, optical phonon - in non-equilibrium transport in silicon. It laid the foundation for the solution of the BTE in complex three-dimensional structures using deterministic techniques, paving the way for the development of robust numerical tools that could be coupled to existing device simulation tools to enable coupled electro-thermal modeling of practical electronic/optoelectronic devices. Finally, it shed light on why the thermal conductivity of silicon nanowires is so sensitive to its cross-sectional shape.

Xeroradiography. Principles, characteristics and method indications

International Nuclear Information System (INIS)

Uemura, L.; Forni, S.S.; Abreu Neto, B.P.; Broccoli Neto, J.; Abilio, S.O.

1987-01-01

The xeroradiography is an entirely photoeletric process to obtain the radiographic image, employing a selenium plate instead of the conventional radiologic film. A revision of the physical principles and technical aspects of the method is presented, and the characteristics of xeroradiographic images are explained. The applications of xeroradiography include evaluation of breast, structures of the neck soft tissues tumors and some bone tumors for soft tissue components, foreign body detection in soft issues and visualization of the smaller skeletal structures of the extremeties. (Author) [pt

Fundamental principles for a nuclear design and structural analysis code for HTR components operating at temperatures above 8000C

International Nuclear Information System (INIS)

Nickel, H.; Schubert, F.

1985-01-01

With reference to the special characteristics of an HTR plant for the supply of nuclear process heat, the investigation of the fundamental principles to form the basis for a high temperature nuclear structural design code has been described. As examples, preliminary design values are proposed for the creep rupture and fatigue behaviour. The linear damage accumulation rule is for practical reasons proposed for the determination of service life, and the difficulties in using this rule are discussed. Finally, using the data obtained in structural analysis, the main areas of investigation which will lead to improvements in the utilization of the materials are discussed. Based on the current information, the working group ''Design Code'' believes that a service life of 70000 h for the heat-exchanging components operating at above 800 0 C can be. (orig.)

Local electronic structure at organic–metal interface studied by UPS, MAES, and first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Aoki, M., E-mail: cmaoki@mail.ecc.u-tokyo.ac.jp; Masuda, S.

2015-10-01

Understanding and controlling local electronic structures at organic–metal interfaces are crucial for fabricating novel organic-based electronics, as in the case of heterojunctions in semiconductor devices. Here, we report recent studies of valence electronic states at organic–metal interfaces (especially those near the Fermi level of a metal substrate) by the combined analysis of ultraviolet photoemission spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and first-principles calculations. New electronic states in the HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gap formed at an organic–metal interface are classified as a chemisorption-induced gap state (CIGS) and a complex-based gap state (CBGS). The CIGS is further characterized by an asymptotic feature of the metal wave function in the chemisorbed species. The CIGSs in alkanethiolates on Pt(1 1 1) and C{sub 60} on Pt(1 1 1) can be regarded as damping and propagating types, respectively. The CBGSs in K-doped dibenzopentacene (DBP) are composed of DBP-derived MOs and K sp states and distributed over the complex film. No metallic structures were found in the K{sub 1}DBP and K{sub 3}DBP phases, suggesting that they are Mott–Hubbard insulators due to strong electron correlation. The local electronic structures of a pentacene film bridged by Au electrodes under bias voltages were examined by an FET-like specimen. The pentacene-derived bands were steeply shifted at the positively biased electrode, reflecting the p-type character of the film.

Application of Incident Command Structure to clinical trial management in the academic setting: principles and lessons learned.

Science.gov (United States)

Reynolds, Penny S; Michael, Mary J; Spiess, Bruce D

2017-02-09

Clinical trial success depends on appropriate management, but practical guidance to trial organisation and planning is lacking. The Incident Command System (ICS) is the 'gold standard' management system developed for managing diverse operations in major incident and public health arenas. It enables effective and flexible management through integration of personnel, procedures, resources, and communications within a common hierarchical organisational structure. Conventional ICS organisation consists of five function modules: Command, Planning, Operations, Logistics, and Finance/Administration. Large clinical trials will require a separate Regulatory Administrative arm, and an Information arm, consisting of dedicated data management and information technology staff. We applied ICS principles to organisation and management of the Prehospital Use of Plasma in Traumatic Haemorrhage (PUPTH) trial. This trial was a multidepartmental, multiagency, randomised clinical trial investigating prehospital administration of thawed plasma on mortality and coagulation response in severely injured trauma patients. We describe the ICS system as it would apply to large clinical trials in general, and the benefits, barriers, and lessons learned in utilising ICS principles to reorganise and coordinate the PUPTH trial. Without a formal trial management structure, early stages of the trial were characterised by inertia and organisational confusion. Implementing ICS improved organisation, coordination, and communication between multiple agencies and service groups, and greatly streamlined regulatory compliance administration. However, unfamiliarity of clinicians with ICS culture, conflicting resource allocation priorities, and communication bottlenecks were significant barriers. ICS is a flexible and powerful organisational tool for managing large complex clinical trials. However, for successful implementation the cultural, psychological, and social environment of trial participants must be

A first principles study of adhesion and electronic structure at Fe (110)/graphite (0001) interface

Energy Technology Data Exchange (ETDEWEB)

Liu, Yangzhen; Xing, Jiandong; Li, Yefei, E-mail: yefeili@126.com; Sun, Liang; Wang, Yong

2017-05-31

Highlights: • The surface energy of graphite (0001) and Fe (110) has been calculated and the number of layers of graphite slab and Fe slab has been estimated. • The work of adhesion of Fe (110)/graphite (0001) interface with different interfacial separation d{sub 0} (1.7–3 Å) has been systematically discussed. • The total electron density and electron density difference of Fe (110)/graphite (0001) are used to study the bonding characteristics. • The Interfacial energy and fracture toughness of Fe (110)/graphite (0001) are estimated. - Abstract: Using first–principles calculations, we discuss the bulk properties of bcc Fe and graphite and that of the surface, the work of adhesion, and the electronic structure of Fe (110)/graphite (0001) interface. In this study, the experimental results of the bulk properties of bcc Fe and graphite reveal that our adopted parameters are reliable. Moreover, the results of surface energy demonstrate that nine atomic layers of graphite (0001) and five atomic layers of Fe (110) exhibit bulk–like interiors. The lattice mismatch of Fe (110)/graphite (0001) interface is about 6%. The results also exhibit that the Fe atom residing on top of the second layer of graphite slab (HCP structure) is the preferred stacking sequence. The work of adhesion (W{sub ad}) of the optimized Fe/graphite interface of HCP structure is 1.36 J/m{sup 2}. Electronic structures indicate that the bonding characteristics are a mixture of covalent and ionic bonds in the HCP interface. Moreover, the magnetic moment of atoms at the interface was studied using the spin polarized density of states.

A Theoretical Foundation for Tilden's Interpretive Principles.

Science.gov (United States)

Hammitt, William E.

1981-01-01

Draws from perceptual and cognitive psychology to present a theoretical basis for the principles of interpretation developed by Freeman Tilden. Emphasized is cognitive map theory which holds that information units people receive, code and store are structured into cognitive models intended to represent the environment. (Author/WB)

Enzymes: principles and biotechnological applications

Science.gov (United States)

Robinson, Peter K.

2015-01-01

Enzymes are biological catalysts (also known as biocatalysts) that speed up biochemical reactions in living organisms, and which can be extracted from cells and then used to catalyse a wide range of commercially important processes. This chapter covers the basic principles of enzymology, such as classification, structure, kinetics and inhibition, and also provides an overview of industrial applications. In addition, techniques for the purification of enzymes are discussed. PMID:26504249

Expanding Uncertainty Principle to Certainty-Uncertainty Principles with Neutrosophy and Quad-stage Method

Directory of Open Access Journals (Sweden)

Fu Yuhua

2015-03-01

Full Text Available The most famous contribution of Heisenberg is uncertainty principle. But the original uncertainty principle is improper. Considering all the possible situations (including the case that people can create laws and applying Neutrosophy and Quad-stage Method, this paper presents "certainty-uncertainty principles" with general form and variable dimension fractal form. According to the classification of Neutrosophy, "certainty-uncertainty principles" can be divided into three principles in different conditions: "certainty principle", namely a particle’s position and momentum can be known simultaneously; "uncertainty principle", namely a particle’s position and momentum cannot be known simultaneously; and neutral (fuzzy "indeterminacy principle", namely whether or not a particle’s position and momentum can be known simultaneously is undetermined. The special cases of "certain ty-uncertainty principles" include the original uncertainty principle and Ozawa inequality. In addition, in accordance with the original uncertainty principle, discussing high-speed particle’s speed and track with Newton mechanics is unreasonable; but according to "certaintyuncertainty principles", Newton mechanics can be used to discuss the problem of gravitational defection of a photon orbit around the Sun (it gives the same result of deflection angle as given by general relativity. Finally, for the reason that in physics the principles, laws and the like that are regardless of the principle (law of conservation of energy may be invalid; therefore "certaintyuncertainty principles" should be restricted (or constrained by principle (law of conservation of energy, and thus it can satisfy the principle (law of conservation of energy.

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

International Nuclear Information System (INIS)

Bennett, Joseph W.; Rabe, Karin M.

2012-01-01

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb 1/2 Mn 1/2 )O 3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb 2 O 4 ; and (3) ferroelectric semiconductors with formula M 2 P 2 (S,Se) 6 . A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: ► Integration of first-principles methods and database mining. ► Minor structural families with desirable functional properties. ► Survey of polar entries in the Inorganic Crystal Structural Database.

First principles investigation of structural, electronic, elastic and thermal properties of rare-earth-doped titanate Ln2TiO5

Directory of Open Access Journals (Sweden)

Hui Niu

2012-09-01

Full Text Available Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y in order to investigate their structural, elastic, electronic, and thermal properties. At low temperature, these compounds crystallize in orthorhombic structures with a Pnma symmetry, and the calculated equilibrium structural parameters agree well with experimental results. A complete set of elastic parameters including elastic constants, Hill's bulk moduli, Young's moduli, shear moduli and Poisson's ratio were calculated. All Ln2TiO5 are ductile in nature. Analysis of densities of states and charge densities and electron localization functions suggests that the oxide bonds are highly ionic with some degree of covalency in the Ti-O bonds. Thermal properties including the mean sound velocity, Debye temperature, and minimum thermal conductivity were obtained from the elastic constants.

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

Science.gov (United States)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry.

Science.gov (United States)

Nakata, Maho; Shimazaki, Tomomi

2017-06-26

Large-scale molecular databases play an essential role in the investigation of various subjects such as the development of organic materials, in silico drug design, and data-driven studies with machine learning. We have developed a large-scale quantum chemistry database based on first-principles methods. Our database currently contains the ground-state electronic structures of 3 million molecules based on density functional theory (DFT) at the B3LYP/6-31G* level, and we successively calculated 10 low-lying excited states of over 2 million molecules via time-dependent DFT with the B3LYP functional and the 6-31+G* basis set. To select the molecules calculated in our project, we referred to the PubChem Project, which was used as the source of the molecular structures in short strings using the InChI and SMILES representations. Accordingly, we have named our quantum chemistry database project "PubChemQC" ( http://pubchemqc.riken.jp/ ) and placed it in the public domain. In this paper, we show the fundamental features of the PubChemQC database and discuss the techniques used to construct the data set for large-scale quantum chemistry calculations. We also present a machine learning approach to predict the electronic structure of molecules as an example to demonstrate the suitability of the large-scale quantum chemistry database.

First-principles study of electron transport through monatomic Al and Na wires

DEFF Research Database (Denmark)

Kobayashi, Nobuhiko; Brandbyge, Mads; Tsukada, Masaru

2000-01-01

We present first-principles calculations of electron transport, in particular, the conduction channels of monatomic Al and Na atom wires bridged between metallic jellium electrodes. The electronic structures are calculated by the first-principles recursion-transfer matrix method, and the conduction...... channels are investigated using the eigenchannel decomposition (ECD) of the conductance, the local density of states (LDOS), and the current density. The ECD is different from the conventional decomposition of atomic orbitals, and the study of decomposed electronic structures is shown to be effective...

A first principles calculations of structural, electronic, magnetic and dynamical properties of mononitrides FeN and CoN

International Nuclear Information System (INIS)

Soni, Himadri R.; Mankad, Venu; Gupta, Sanjeev K.; Jha, Prafulla K.

2012-01-01

Highlights: ► We present spin dependent bandstructure, structural and magnetic moment of FeN/CoN. ► The PDC, PHDOS, spin effect on phonons suggests ZB is preferred at ambient pressure. ► Spin calculation offers an opportunity to understand the role of spin on phonons. - Abstract: Using first principles density functional theoretical calculations, the present paper reports a systematic nonspin and spin polarized total energy calculations of the lattice dynamical and a number of other properties such as band structure, structural and magnetic moment of two mononitrides FeN and CoN. The phonon dispersion curves and phonon density of states in the case of FeN and CoN have been determined for the first time and discussed. The structural and dynamical calculations suggest that the zinc blende structure is preferred at ambient pressure for both compounds. The rocksalt FeN has a nonzero magnetic moment while for FeN in zinc blende phase, it is either zero or very small. The zinc blende phase for both compounds is nonmagnetic. The spin calculation offers an intensive opportunity to understand the role of spin on the phonon properties of two mononitrides. Majority of the modes are sensitive to the effect of spin due to the modification of lattice constant. In this work we reveal that spin modifies the interionic interactions and local structure and leads to a flexible lattice which can be used for the functional materials design.

Origin of structural analogies and differences between the atomic structures of GeSe{sub 4} and GeS{sub 4} glasses: A first principles study

Energy Technology Data Exchange (ETDEWEB)

Bouzid, Assil; Le Roux, Sébastien; Ori, Guido; Boero, Mauro; Massobrio, Carlo [Institut de Physique et de Chimie des Matériaux de Strasbourg, Université de Strasbourg and CNRS UMR 7504, 23 rue du Loess, BP43, F-67034 Strasbourg Cedex 2 (France)

2015-07-21

First-principles molecular dynamics simulations based on density functional theory are employed for a comparative study of structural and bonding properties of two stoichiometrically identical chalcogenide glasses, GeSe{sub 4} and GeS{sub 4}. Two periodic cells of 120 and 480 atoms are adopted. Both glasses feature a coexistence of Ge-centered tetrahedra and Se(S) homopolar connections. Results obtained for N = 480 indicate substantial differences at the level of the Se(S) environment, since Ge–Se–Se connections are more frequent than the corresponding Ge–S–S ones. The presence of a more prominent first sharp diffraction peak in the total neutron structure factor of glassy GeS{sub 4} is rationalized in terms of a higher number of large size rings, accounting for extended Ge–Se correlations. Both the electronic density of states and appropriate electronic localization tools provide evidence of a higher ionic character of Ge–S bonds when compared to Ge–Se bonds. An interesting byproduct of these investigations is the occurrence of discernible size effects that affect structural motifs involving next nearest neighbor distances, when 120 or 480 atoms are used.

Influence of the Pauli principle on the one-quasiparticle states in odd spherical nuclei

International Nuclear Information System (INIS)

Chan Zuy Khuong

1980-01-01

The effect of the Pauli principle on the fragmentation of one-quasiparticle states in odd spherical nuclei is studied within the quasiparticle-phonon nuclear model. It is shown that the Pauli principle influences considerably the position and structure of a few low-lying states. The fragmentation of one-quasiparticle states at intermediate and high excitation energies is slightly affected by the Pauli principle, and the calculations can be performed by taking the Pauli principle into account roughly. (author)

Dimensional cosmological principles

International Nuclear Information System (INIS)

Chi, L.K.

1985-01-01

The dimensional cosmological principles proposed by Wesson require that the density, pressure, and mass of cosmological models be functions of the dimensionless variables which are themselves combinations of the gravitational constant, the speed of light, and the spacetime coordinates. The space coordinate is not the comoving coordinate. In this paper, the dimensional cosmological principle and the dimensional perfect cosmological principle are reformulated by using the comoving coordinate. The dimensional perfect cosmological principle is further modified to allow the possibility that mass creation may occur. Self-similar spacetimes are found to be models obeying the new dimensional cosmological principle

First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

KAUST Repository

Noor, Naveed Ahmed

2010-10-01

Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.

A novel four-bar linkage prosthetic knee based on magnetorheological effect: principle, structure, simulation and control

Science.gov (United States)

Xu, Lei; Wang, Dai-Hua; Fu, Qiang; Yuan, Gang; Hu, Lei-Zi

2016-11-01

In this paper, the principle and structure of the four-bar linkage prosthetic knee based on the magnetorheological effect (FLPKME) are proposed and realized by individually integrating the upper and lower link rods of the four-bar linkage with the piston rod and the outer cylinder of the magnetorheological (MR) damper. The integrated MR damper, in which the MR fluid is operated in the shear mode, has a double-ended structure. The prototype of the FLPKME is designed and fabricated. Utilizing the developed FLPKME, the lower limb prosthesis is developed, modeled, and simulated. On these bases, the control algorithm for the FLPKME is developed. A test platform for the FLPKME is developed and the performance of the FLPKME with seven constant currents and controlled currents by the control algorithm developed in this paper are experimentally tested. The results show that the FLPKME with a constant current of 1.6 A possesses the basic stable gait, and the FLPKME with the controlled currents by the control algorithm developed in this paper is able to track the motions well and to imitate the natural motions of a healthy human knee joint.

Site-different structures from dilithium hexaboride (Li2b6) to dimagnesium hexaboride (Mg2B6) by first-principles

International Nuclear Information System (INIS)

Aydın, Sezgin

2013-01-01

Highlights: •All structures are thermodynamically stable. All structures are metallic. •Boron sub-lattice have negative-charged atoms and more covalent bonds. •The inter-octahedral binding is more covalent than inner-octahedral binding. •All structures are also mechanically stable. -- Abstract: The structural, mechanical, electronic and bonding properties of dilithium hexaboride (Li 2 B 6 ) and isostructural hypothetic compounds obtained by replacing Li atoms in different sites to magnesium atoms have been investigated by first-principles density functional pseudopotential plane–wave calculations. It is shown that calculated lattice parameters of Li 2 B 6 agree with the experimental results. All of designed hypothetical structures have negative formation enthalpies, thus all of them are thermodynamically stable and the most stable structure is Mg 2 B 6 . At the same time, from calculated single crystal elastic constants, it is shown that all structures are mechanically stable and related mechanical properties such as bulk, shear and Young moduli are calculated. It is shown that adding magnesium to the structure of Li 2 B 6 is decreasing values of the moduli. Further, hardnesses of the structures are determined theoretically and it is obtained that hardness exhibits same trend with the moduli. From electronic structure calculations including band structure and site-dependent density of states, all structures are metallic, and fully magnesium substituted structure (Mg 2 B 6 ) has the highest metallicity among the structures. Additionally, bonding nature of the structures are analyzed by using electron density maps, Mulliken atomic charges and bond overlap populations

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε -GaSe crystal

International Nuclear Information System (INIS)

Huang Chang-Bao; Wu Hai-Xin; Ni You-Bao; Wang Zhen-You; Qi Ming; Zhang Chun-Li

2016-01-01

The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe 1–x S x (x = 0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe 1–x S x (x = 0, 0.25, and 1). Doping of ε -GaSe with S strengthens the Ga– X bonds and increases its elastic moduli of C 11 and C 66 . Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε -GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S Se , rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε -GaSe with S reduces its refractive index and increases its birefringence. (paper)

First-principles investigation of Cr-doped Fe2B: Structural, mechanical, electronic and magnetic properties

Science.gov (United States)

Wei, Xiang; Chen, Zhiguo; Zhong, Jue; Wang, Li; Wang, Yipeng; Shu, Zhongliang

2018-06-01

The structural, mechanical, electronic and magnetic properties of Fe8-xCrxB4 (x = 0, 0.25, 0.5, 1, 2, 3, 4, 5, 6, 7 and 8) have been investigated by first-principles calculation. It was found that the calculated structural parameters are well consistent with available experimental data. Moreover, all studied compounds are thermodynamically stable phases. On the whole, the moduli of the compounds firstly increase and then decrease with the increase of Cr concentration, whereas the variation of hardness exhibits more fluctuations. All Cr-doped Fe2B have better ductility than Fe2B except Fe2Cr6B4 and Fe5Cr3B4. Interestingly, Fe4Cr4B4 is of not only the slightly larger hardness, but also much better ductility than Fe2B. As the Cr concentration is lower than 20 wt%, the hardness of Cr-doped Fe2B slightly decreases with increasing Cr, whereas the sharply increased hardness of (Fe, Cr)2B in Fe-B alloys or boriding layer should be attributed to the multiple alloying effects resulting from Cr and the other alloying elements. The electronic structures revealed that the Fe-B and/or Cr-B bonds are mainly responsible for their mechanical properties, and the M-N (M = Fe or Cr, N = Fe or Cr) bonds in 〈2 2 0〉 and 〈1 1 3〉 orientations show covalent character. Additionally, the magnetic moments (Ms) of the compounds do not monotonically decrease with increasing Cr.

Structural, mechanical and electronic properties of OsTM and TMOs{sub 2} (TM = Ti, Zr and Hf): First-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhang, Ning-Chao; Liu, Fu-Sheng [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China)

2014-03-15

Highlights: • OsTM and TMOs{sub 2} compounds have no superhard character. • These compounds are mechanically stable and behave in ductile manner. • OsTM has a mixture of covalent-ionic and metallic character. -- Abstract: The first-principles calculations have been performed to study the structural, elastic, mechanical and electronic properties of cubic OsTM (TM = Ti, Zr, and Hf) and hexagonal TMOs{sub 2} compounds. The calculated structural parameters are in good agreement with the available experimental data. To the best of our knowledge, the elastic constants of OsTM and TMOs{sub 2} compounds have been obtained for the first time. The calculated elastic and mechanical properties show that these compounds have no superhard character. These compounds are mechanically stable and behave in ductile manner. The electronic band structures and densities of states of OsTM and TMOs{sub 2} compounds have been analysed. OsTM has a mixture of covalent-ionic and metallic character, and TMOs{sub 2} has strong metallic nature.

A study of principle and testing of piezoelectric transformer

International Nuclear Information System (INIS)

Liu Weiyue; Wang Yanfang; Huang Yihua; Shi Jun

2002-01-01

The operating principle and structure of a kind of piezoelectric transformer which can be used in a particle accelerator are investigated. The properties of piezoelectric transformer are tested through equivalent circuit combined with experiment

First-principles Study of the Electronic Structure and Optical Properties of MgH2

Science.gov (United States)

Alford, Ashley; Chou, Mei-Yin

2003-03-01

It has been noticed that magnesium might play an interesting role in recently discovered switchable-mirror systems. For example, the films of rare earth and magnesium alloys are found to be superior to the pure rare-earth samples in maximum transparency and mirror-state reflectivity [1]. Moreover, the magnesium-rich Ni-Mg alloy films turned out to be a switchable-mirror system without rare earths [2]. In both cases, pure transparent MgH2 is reversibly formed when these alloys take up hydrogen. In order to model the optical properties of these films, we need to know the electronic and optical properties of MgH2. In this work, we investigate its bonding characteristics, band structure, and dielectric properties with first-principles theoretical methods. The stability of the crystal and the bonding are studied using density functional theory and pseudopotential methods. The excited state properties (the quasiparticle spectra) are studied by many-body perturbation theory within the so-called GW approximation in which the electronic self-energy is approximated by the full Green's function (G) times the screened Coulomb interaction (W). We will report the results for both the rutile-structured alpha-MgH2 and the low-symmetry gamma-MgH2. [1] P. van der Sluis, M. Ouwerkerk, and P. A. Duine, Appl. Phys. Lett. 70, 3356 (1997). [2] T. J. Richardson, J. L. Slack, R. D. armitage, R. Kostecki, B. Farangis, and M. D. Rubin, Appl. Phys. Lett. 78, 3047 (2001).

Principle-theoretic approach of kondo and construction-theoretic formalism of gauge theories

International Nuclear Information System (INIS)

Jain, L.C.

1986-01-01

Einstein classified various theories in physics as principle-theories and constructive-theories. In this lecture Kondo's approach to microscopic and macroscopic phenomena is analysed for its principle theoretic pursuit as followed by construction. The fundamentals of his theory may be recalled as Tristimulus principle, Observation principle, Kawaguchi spaces, empirical information, epistemological point of view, unitarity, intrinsicality, and dimensional analysis subject to logical and geometrical achievement. On the other hand, various physicists have evolved constructive gauge theories through the phenomenological point of view, often a collective one. Their synthetic method involves fibre bundles and connections, path integrals as well as other hypothetical structures. They lead towards clarity, completeness and adaptability

First Principles Study of Electronic and Magnetic Structures in Double Perovskites

Science.gov (United States)

Ball, Molly

films of Sr2CrReO 6, where our experimental collaborators found extraordinarily large anisotropy fields and record-breaking strain-tunable magnetocrystalline anisotropy (MCA). We employed first principles calculations that examine the dependence of MCA on strain and could identify orbital magnetism on the Re atoms as the origin of this unique phenomenon. In the last section, we introduce double perovskites as novel lead-free halide solar cell materials, with current focus on Cs2AgBiBr 6 and Cs2AgBiCl6. While organic Pb based halides that can be synthesized without expensive clean rooms have achieved within record time efficiencies that rival that of traditional semiconductor based materials, creating quite a buzz within the field of photovoltaics, their Pb content and lacking air stability represented severe roadblocks towards market introduction. Here, we show with band structure calculations that spin-orbit coupling is a much more dominant interaction than in traditional semiconductors and thus needs to be considered when designing novel materials for maximum efficiency. The results of this study have given momentum to investigate additional halides double perovskites. Finally, we will summarize and discuss the importance of computational modeling in order to explore the wide and to date little explored composition space of double perovskites, one of the currently most promising materials classes for novel devices with unique and extremely tunable properties.

Reversal of the Lattice Structure in SrCoOx Epitaxial Thin Films Studied by Real-Time Optical Spectroscopy and First-Principles Calculations

Science.gov (United States)

Choi, Woo Seok; Jeen, Hyoungjeen; Lee, Jun Hee; Seo, S. S. Ambrose; Cooper, Valentino R.; Rabe, Karin M.; Lee, Ho Nyung

2013-08-01

Using real-time spectroscopic ellipsometry, we directly observed a reversible lattice and electronic structure evolution in SrCoOx (x=2.5-3) epitaxial thin films. Drastically different electronic ground states, which are extremely susceptible to the oxygen content x, are found in the two topotactic phases: i.e., the brownmillerite SrCoO2.5 and the perovskite SrCoO3. First-principles calculations confirmed substantial differences in the electronic structure, including a metal-insulator transition, which originate from the modification in the Co valence states and crystallographic structures. More interestingly, the two phases can be reversibly controlled by changing the ambient pressure at greatly reduced temperatures. Our finding provides an important pathway to understanding the novel oxygen-content-dependent phase transition uniquely found in multivalent transition metal oxides.

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.; Yoon, S.; Wentzcovitch, R. M.; Monteiro, P. J. M.

2014-01-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.

2014-07-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

A New Principle in Physics: the Principle 'Finiteness', and Some Consequences

International Nuclear Information System (INIS)

Sternlieb, Abraham

2010-01-01

In this paper I propose a new principle in physics: the principle of 'finiteness'. It stems from the definition of physics as a science that deals (among other things) with measurable dimensional physical quantities. Since measurement results, including their errors, are always finite, the principle of finiteness postulates that the mathematical formulation of 'legitimate' laws of physics should prevent exactly zero or infinite solutions. Some consequences of the principle of finiteness are discussed, in general, and then more specifically in the fields of special relativity, quantum mechanics, and quantum gravity. The consequences are derived independently of any other theory or principle in physics. I propose 'finiteness' as a postulate (like the constancy of the speed of light in vacuum, 'c'), as opposed to a notion whose validity has to be corroborated by, or derived theoretically or experimentally from other facts, theories, or principles.

Physical Principles of Discrete Hierarchies Formation in Protein Macromolecules

Science.gov (United States)

Malyshko, E. V.; Tverdislov, V. A.

2017-11-01

A model for chiral periodicity with alternating chiral sense in hierarchies of protein and nucleic acid structures is proposed and substantiated. Regular alternation of the chirality sense is revealed in transitions from the lowest to higher levels of structural-functional organization in proteins where it is L-D-L-D. The stratification principle combines the ideas of biomacromolecules folding and molecular biological machines.

Boron Fullerenes: A First-Principles Study

Directory of Open Access Journals (Sweden)

Gonzalez Szwacki Nevill

2007-01-01

Full Text Available AbstractA family of unusually stable boron cages was identified and examined using first-principles local-density functional method. The structure of the fullerenes is similar to that of the B12icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made. We show that the most stable boron sheets are not necessarily precursors of very stable boron cages. Our finding is a step forward in the understanding of the structure of the recently produced boron nanotubes.

First-principles study on the phase transition, elastic properties and electronic structure of Pt{sub 3}Al alloys under high pressure

Energy Technology Data Exchange (ETDEWEB)

Liu, Yanjun [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China); Huang, Huawei [National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power of China, Chengdu, Sichuan 610041 (China); Pan, Yong, E-mail: yongpanyn@163.com [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Zhao, Guanghui; Liang, Zheng [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China)

2014-06-01

Highlights: • The phase transition of Pt{sub 3}Al alloys occurs at 60 GPa. • The elastic modulus of Pt{sub 3}Al alloys increase with increasing pressure. • The cubic structure has good resistance to volume deformation under high pressure. • The pressure enhances the hybridization between Pt atom and Al atom. - Abstract: The phase transition, formation enthalpies, elastic properties and electronic structure of Pt{sub 3}Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt{sub 3}Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E{sub F} decrease. The cubic Pt{sub 3}Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt–Al metallic bonds under high pressure.

Electronic structure and equation of state of Sm2Co17 from first-principles DFT+ U

Science.gov (United States)

Huang, Patrick; Butch, Nicholas P.; Jeffries, Jason R.; McCall, Scott K.

2013-03-01

Rare-earth intermetallics have important applications as permanent magnet materials, and the rational optimization of their properties would benefit greatly from guidance from ab initio modeling. However, these systems are particularly challenging for current electronic structure methods. Here, we present an ab initio study of the prototype material Sm2Co17 and related compounds, using density functional theory with a Hubbard correction for the Sm 4 f-electrons (DFT+ U method) and ultrasoft pseudopotentials. The Hubbard U parameter is derived from first principles [Cococcioni and de Gironcoli, PRB 71, 035105 (2005)], not fit to experiment. Our calculations are in good agreement with recent photoemission measurements at ambient pressure and the equation of state up to 40 GPa, thus supporting the validity of our DFT+ U model. Prepared by LLNL under Contract DE-AC52-07NA27344.

First-principles electronic structure of Mn-doped GaAs, GaP, and GaN semiconductors

Energy Technology Data Exchange (ETDEWEB)

Schulthess, T C [Computer Science and Mathematics Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6164 (United States); Temmerman, W M [Daresbury Laboratory, Daresbury, Warrington WA4 4AD (United Kingdom); Szotek, Z [Daresbury Laboratory, Daresbury, Warrington WA4 4AD (United Kingdom); Svane, A [Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Petit, L [Computer Science and Mathematics Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6164 (United States)

2007-04-23

We present first-principles electronic structure calculations of Mn-doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin-density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for the magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn d levels in GaAs. We find good agreement between computed values and estimates from photoemission experiments.

First-principles electronic structure of Mn-doped GaAs, GaP, and GaN semiconductors

International Nuclear Information System (INIS)

Schulthess, T C; Temmerman, W M; Szotek, Z; Svane, A; Petit, L

2007-01-01

We present first-principles electronic structure calculations of Mn-doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin-density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for the magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn d levels in GaAs. We find good agreement between computed values and estimates from photoemission experiments

The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

Science.gov (United States)

Lin, Xue-ling; Niu, Cao-ping; Pan, Feng-chun; Chen, Huan-ming; Wang, Xu-ming

2017-09-01

The electronic structures and the magnetic properties of Fe doped GaSb have been investigated by the first-principles calculation based on the framework of the generalized gradient approximation (GGA) and GGA+U schemes. The calculated results indicated that Fe atoms tend to form the anti-ferromagnetic (AFM) coupling with the nearest-neighbor positions preferentially. Compared with the anti-ferromagnetic coupling, the ferromagnetic interactions occurred at the second nearest-neighbor and third nearest-neighbor sites have a bigger superiority energetically. The effect of strong electron correlation at Fe-d orbit taking on the magnetic properties predicted by GGA+U approach demonstrated that the ferromagnetic (FM) coupling between the Fe ions is even stronger in consideration of the strong electron correlation effect. The ferromagnetism in Fe doped GaSb system predicted by our investigation implied that the doping of Fe into GaSb can be as a vital routine for manufacturing the FM semiconductors with higher Curie temperature.

First-principle study of nanostructures of functionalized graphene

Indian Academy of Sciences (India)

We present first-principle calculations of 2D nanostructures of graphene functionalized with hydrogen and fluorine, respectively, in chair conformation. The partial density of states, band structure, binding energy and transverse displacement of C atoms due to functionalization (buckling) have been calculated within the ...

Equivalence principles and electromagnetism

Science.gov (United States)

Ni, W.-T.

1977-01-01

The implications of the weak equivalence principles are investigated in detail for electromagnetic systems in a general framework. In particular, it is shown that the universality of free-fall trajectories (Galileo weak equivalence principle) does not imply the validity of the Einstein equivalence principle. However, the Galileo principle plus the universality of free-fall rotation states does imply the Einstein principle.

Quantum Action Principle with Generalized Uncertainty Principle

OpenAIRE

Gu, Jie

2013-01-01

One of the common features in all promising candidates of quantum gravity is the existence of a minimal length scale, which naturally emerges with a generalized uncertainty principle, or equivalently a modified commutation relation. Schwinger's quantum action principle was modified to incorporate this modification, and was applied to the calculation of the kernel of a free particle, partly recovering the result previously studied using path integral.

Energy conservation and the principle of equivalence

International Nuclear Information System (INIS)

Haugan, M.P.

1979-01-01

If the equivalence principle is violated, then observers performing local experiments can detect effects due to their position in an external gravitational environment (preferred-location effects) or can detect effects due to their velocity through some preferred frame (preferred frame effects). We show that the principle of energy conservation implies a quantitative connection between such effects and structure-dependence of the gravitational acceleration of test bodies (violation of the Weak Equivalence Principle). We analyze this connection within a general theoretical framework that encompasses both non-gravitational local experiments and test bodies as well as gravitational experiments and test bodies, and we use it to discuss specific experimental tests of the equivalence principle, including non-gravitational tests such as gravitational redshift experiments, Eoetvoes experiments, the Hughes-Drever experiment, and the Turner-Hill experiment, and gravitational tests such as the lunar-laser-ranging ''Eoetvoes'' experiment, and measurements of anisotropies and variations in the gravitational constant. This framework is illustrated by analyses within two theoretical formalisms for studying gravitational theories: the PPN formalism, which deals with the motion of gravitating bodies within metric theories of gravity, and the THepsilonμ formalism that deals with the motion of charged particles within all metric theories and a broad class of non-metric theories of gravity

Modelling non-equilibrium thermodynamic systems from the speed-gradient principle.

Science.gov (United States)

Khantuleva, Tatiana A; Shalymov, Dmitry S

2017-03-06

The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed.This article is part of the themed issue 'Horizons of cybernetical physics'. © 2017 The Author(s).

Structure of the hDmc1-ssDNA filament reveals the principles of its architecture.

Directory of Open Access Journals (Sweden)

Andrei L Okorokov

Full Text Available In eukaryotes, meiotic recombination is a major source of genetic diversity, but its defects in humans lead to abnormalities such as Down's, Klinefelter's and other syndromes. Human Dmc1 (hDmc1, a RecA/Rad51 homologue, is a recombinase that plays a crucial role in faithful chromosome segregation during meiosis. The initial step of homologous recombination occurs when hDmc1 forms a filament on single-stranded (ss DNA. However the structure of this presynaptic complex filament for hDmc1 remains unknown. To compare hDmc1-ssDNA complexes to those known for the RecA/Rad51 family we have obtained electron microscopy (EM structures of hDmc1-ssDNA nucleoprotein filaments using single particle approach. The EM maps were analysed by docking crystal structures of Dmc1, Rad51, RadA, RecA and DNA. To fully characterise hDmc1-DNA complexes we have analysed their organisation in the presence of Ca2+, Mg2+, ATP, AMP-PNP, ssDNA and dsDNA. The 3D EM structures of the hDmc1-ssDNA filaments allowed us to elucidate the principles of their internal architecture. Similar to the RecA/Rad51 family, hDmc1 forms helical filaments on ssDNA in two states: extended (active and compressed (inactive. However, in contrast to the RecA/Rad51 family, and the recently reported structure of hDmc1-double stranded (ds DNA nucleoprotein filaments, the extended (active state of the hDmc1 filament formed on ssDNA has nine protomers per helical turn, instead of the conventional six, resulting in one protomer covering two nucleotides instead of three. The control reconstruction of the hDmc1-dsDNA filament revealed 6.4 protein subunits per helical turn indicating that the filament organisation varies depending on the DNA templates. Our structural analysis has also revealed that the N-terminal domain of hDmc1 accomplishes its important role in complex formation through domain swapping between adjacent protomers, thus providing a mechanistic basis for coordinated action of hDmc1 protomers

Resonant alteration of propagation in guiding structures with complex Robin parameter and its magnetic-field-induced restoration

International Nuclear Information System (INIS)

Olendski, O.

2011-01-01

Highlights: → Solutions of the wave equation are analyzed for the confined circular geometry with complex Robin boundary conditions. → Sharp extremum is found in the energy dependence on the imaginary part of the extrapolation length. → Nonzero real part of the Robin length or/and magnetic field wipe out the resonance. - Abstract: Solutions of the scalar Helmholtz wave equation are derived for the analysis of the transport and thermodynamic properties of the two-dimensional disk and three-dimensional infinitely long straight wire in the external uniform longitudinal magnetic field B under the assumption that the Robin boundary condition contains extrapolation length Λ with nonzero imaginary part Λ i . As a result of this complexity, the self-adjointness of the Hamiltonian is lost, its eigenvalues E become complex too and the discrete bound states of the disk characteristic for the real Λ turn into the corresponding quasibound states with their lifetime defined by the eigenenergies imaginary parts E i . Accordingly, the longitudinal flux undergoes an alteration as it flows along the wire with its attenuation/amplification being E i -dependent too. It is shown that, for zero magnetic field, the component E i as a function of the Robin imaginary part exhibits a pronounced sharp extremum with its magnitude being the largest for the zero real part Λ r of the extrapolation length. Increasing magnitude of Λ r quenches the E i - Λ i resonance and at very large Λ r the eigenenergies E approach the asymptotic real values independent of Λ i . The extremum is also wiped out by the magnetic field when, for the large B, the energies tend to the Landau levels. Mathematical and physical interpretations of the obtained results are provided; in particular, it is shown that the finite lifetime of the disk quasibound states stems from the Λ i -induced currents flowing through the sample boundary. Possible experimental tests of the calculated effect are discussed; namely

Effect of metal doping on structural characteristics of amorphous carbon system: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Li, Xiaowei; Zhang, Dong [Key Laboratory of Marine Materials and Related Technologies, Key Laboratory of Marine Materials and Protective Technologies of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China); Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr [Computational Science Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Wang, Aiying, E-mail: aywang@nimte.ac.cn [Key Laboratory of Marine Materials and Related Technologies, Key Laboratory of Marine Materials and Protective Technologies of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China)

2016-05-31

First-principles calculation was performed to investigate the effect of metal doping on the structural characteristics of amorphous carbon system, and the 3d transition metals (TM) were particularly selected as representative case. Results showed that the total energy in TM–C systems caused by distorting the bond angles was reduced distinctly for comparison with that in C–C system. Further electronic structure revealed that as the 3d electrons of doped TM increased, the bond characteristic of highest occupied molecular orbital changed from bonding (Sc, Ti) to nonbonding (V, Cr, Mn, Fe) and finally to antibonding (Co, Ni, Cu) between the TM and C atoms. Meanwhile, the TM–C bond presented a mixture of the covalent and ionic characters. The decrease of strength and directionality of TM–C bonds resulted in the total energy change upon bond angle distortion, which demonstrated that the bond characteristics played an important role in reducing residual stress of TM-doped amorphous carbon systems. - Highlights: • The bond characteristics as 3d electrons changed from bonding, nonbonding to antibonding. • The TM–C bond was a mixture of covalent and ionic characters. • Reduced strength and directionality of TM–C bond led to small distortion energy change. • The weak TM–C bond accounted for the reduced compressive stress caused by TM.

Natural Preconditioning and Iterative Methods for Saddle Point Systems

KAUST Repository

Pestana, Jennifer

2015-01-01

© 2015 Society for Industrial and Applied Mathematics. The solution of quadratic or locally quadratic extremum problems subject to linear(ized) constraints gives rise to linear systems in saddle point form. This is true whether in the continuous or the discrete setting, so saddle point systems arising from the discretization of partial differential equation problems, such as those describing electromagnetic problems or incompressible flow, lead to equations with this structure, as do, for example, interior point methods and the sequential quadratic programming approach to nonlinear optimization. This survey concerns iterative solution methods for these problems and, in particular, shows how the problem formulation leads to natural preconditioners which guarantee a fast rate of convergence of the relevant iterative methods. These preconditioners are related to the original extremum problem and their effectiveness - in terms of rapidity of convergence - is established here via a proof of general bounds on the eigenvalues of the preconditioned saddle point matrix on which iteration convergence depends.

Detection principles of biological and chemical FET sensors.

Science.gov (United States)

Kaisti, Matti

2017-12-15

The seminal importance of detecting ions and molecules for point-of-care tests has driven the search for more sensitive, specific, and robust sensors. Electronic detection holds promise for future miniaturized in-situ applications and can be integrated into existing electronic manufacturing processes and technology. The resulting small devices will be inherently well suited for multiplexed and parallel detection. In this review, different field-effect transistor (FET) structures and detection principles are discussed, including label-free and indirect detection mechanisms. The fundamental detection principle governing every potentiometric sensor is introduced, and different state-of-the-art FET sensor structures are reviewed. This is followed by an analysis of electrolyte interfaces and their influence on sensor operation. Finally, the fundamentals of different detection mechanisms are reviewed and some detection schemes are discussed. In the conclusion, current commercial efforts are briefly considered. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

First Principles Investigations of Technologically and Environmentally Important Nano-structured Materials and Devices

Science.gov (United States)

Paul, Sujata

In the course of my PhD I have worked on a broad range of problems using simulations from first principles: from catalysis and chemical reactions at surfaces and on nanostructures, characterization of carbon-based systems and devices, and surface and interface physics. My research activities focused on the application of ab-initio electronic structure techniques to the theoretical study of important aspects of the physics and chemistry of materials for energy and environmental applications and nano-electronic devices. A common theme of my research is the computational study of chemical reactions of environmentally important molecules (CO, CO2) using high performance simulations. In particular, my principal aim was to design novel nano-structured functional catalytic surfaces and interfaces for environmentally relevant remediation and recycling reactions, with particular attention to the management of carbon dioxide. We have studied the carbon-mediated partial sequestration and selective oxidation of carbon monoxide (CO), both in the presence and absence of hydrogen, on graphitic edges. Using first-principles calculations we have studied several reactions of CO with carbon nanostructures, where the active sites can be regenerated by the deposition of carbon decomposed from the reactant (CO) to make the reactions self-sustained. Using statistical mechanics, we have also studied the conditions under which the conversion of CO to graphene and carbon dioxide is thermodynamically favorable, both in the presence and in the absence of hydrogen. These results are a first step toward the development of processes for the carbon-mediated partial sequestration and selective oxidation of CO in a hydrogen atmosphere. We have elucidated the atomic scale mechanisms of activation and reduction of carbon dioxide on specifically designed catalytic surfaces via the rational manipulation of the surface properties that can be achieved by combining transition metal thin films on oxide

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

International Nuclear Information System (INIS)

Bauchy, M.; Kachmar, A.; Micoulaut, M.

2014-01-01

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 structural and dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

Science.gov (United States)

Bouamama, Kh.; Djemia, P.; Benhamida, M.

2015-09-01

First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

Physical Consequences of Mathematical Principles

Directory of Open Access Journals (Sweden)

Comay E.

2009-10-01

Full Text Available Physical consequences are derived from the following mathematical structures: the variational principle, Wigner’s classifications of the irreducible representations of the Poincar ́ e group and the duality invariance of the homogeneous Maxwell equations. The analysis is carried out within the validity domain of special relativity. Hierarchical re- lations between physical theories are used. Some new results are pointed out together with their comparison with experimental data. It is also predicted that a genuine Higgs particle will not be detected.

First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3

International Nuclear Information System (INIS)

Mei Zhigang; Shang Shunli; Wang Yi; Liu Zikui

2010-01-01

The structural and elastic properties of BiMnO 3 with monoclinic (C 2/c) and orthorhombic (Pnma) ferromagnetic (FM) structures have been studied by first-principles calculations within LDA + U and GGA + U approaches. The equilibrium volumes and bulk moduli of BiMnO 3 phases are evaluated by equation of state (EOS) fittings, and the bulk properties predicted by LDA + U calculations are in better agreement with experiment. The orthorhombic phase is found to be more stable than the monoclinic phase at ambient pressure. A monoclinic to monoclinic phase transition is predicted to occur at a pressure of about 10 GPa, which is ascribed to magnetism versus volume instability of monoclinic BiMnO 3 . The single-crystal elastic stiffness constants c ij s of the monoclinic and orthorhombic phases are investigated using the stress-strain method. The c 46 of the monoclinic phase is predicted to be negative. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus, bulk modulus-shear modulus ratio, Poisson's ratio, and elastic anisotropy ratio are determined based on the calculated elastic constants. The presently predicted phase transition and elastic properties open new directions for investigation of the phase transitions in BiMnO 3 , and provide helpful guidance for the future elastic constant measurements.

Structure of amorphous GeSe{sub 9} by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Energy Technology Data Exchange (ETDEWEB)

Le Roux, Sébastien; Massobrio, Carlo [Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2 (France); Bouzid, Assil [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Kim, Kye Yeop; Han, Seungwu [Department of Materials Science and Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Zeidler, Anita; Salmon, Philip S. [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)

2016-08-28

The structure of glassy GeSe{sub 9} was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Se{sub n} chains that are cross-linked by Ge(Se{sub 4}){sub 1/2} tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge–Se–Se connections does not support a model in which the material is phase separated into Se-rich and GeSe{sub 2}-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

Science.gov (United States)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

APPLYING THE PRINCIPLES OF ACCOUNTING IN

OpenAIRE

NAGY CRISTINA MIHAELA; SABĂU CRĂCIUN; ”Tibiscus” University of Timişoara, Faculty of Economic Science

2015-01-01

The application of accounting principles (accounting principle on accrual basis; principle of business continuity; method consistency principle; prudence principle; independence principle; the principle of separate valuation of assets and liabilities; intangibility principle; non-compensation principle; the principle of substance over form; the principle of threshold significance) to companies that are in bankruptcy procedure has a number of particularities. Thus, some principl...

Distribution Function of the Atoms of Spacetime and the Nature of Gravity

Directory of Open Access Journals (Sweden)

Thanu Padmanabhan

2015-10-01

Full Text Available The fact that the equations of motion for matter remain invariant when a constant is added to the Lagrangian suggests postulating that the field equations of gravity should also respect this symmetry. This principle implies that: (1 the metric cannot be varied in any extremum principle to obtain the field equations; and (2 the stress-tensor of matter should appear in the variational principle through the combination Tabnanb where na is an auxiliary null vector field, which could be varied to get the field equations. This procedure uniquely selects the Lanczos–Lovelock models of gravity in D-dimensions and Einstein’s theory in D = 4. Identifying na with the normals to the null surfaces in the spacetime in the macroscopic limit leads to a thermodynamic interpretation for gravity. Several geometrical variables and the equation describing the spacetime evolution acquire a thermodynamic interpretation. Extending these ideas one level deeper, we can obtain this variational principle from a distribution function for the “atoms of spacetime”, which counts the number of microscopic degrees of freedom of the geometry. This is based on the curious fact that the renormalized spacetime endows each event with zero volume, but finite area!

Structural stability of diffusion barriers in thermoelectric SbTe: From first-principles calculations to experimental results

International Nuclear Information System (INIS)

Hsu, Hsiao-Hsuan; Cheng, Chun-Hu; Chiou, Shan-Haw; Huang, Chiung-Hui; Liu, Chia-Mei; Lin, Yu-Li; Chao, Wen-Hsuan; Yang, Ping-Hsing; Chang, Chun-Yen; Cheng, Chin-Pao

2014-01-01

Highlights: • The diffusion behavior was originated from high-vapor-pressure Te atom. • Te out-diffusion is main driving force to cause inter-diffusion effect. • Mid-band Ta and TaN with favored ohmic-like contact showed small diffusion tail. • Strong Ta-N bonding and high total energy suppressed interfacial layer formation. -- Abstract: This study involved developing robust diffusion barrier for n-type antimony telluride (SbTe) thermoelectric devices. Compared to conventional Ni barrier, the mid-band metals of Ta and TaN with favored ohmic-like contact exhibited smaller diffusion tail because of structurally stable interface on SbTe, which have been supported by first-principles calculations and demonstrated by experimental results. Furthermore, the TaN barrier has strong ionic Ta–N bonding and a high total energy of −4.7 eV/atom that could effectively suppress the formation of SbTe-compounds interfacial layer

Principles and practice of structural equation modeling

CERN Document Server

Kline, Rex B

2015-01-01

Emphasizing concepts and rationale over mathematical minutiae, this is the most widely used, complete, and accessible structural equation modeling (SEM) text. Continuing the tradition of using real data examples from a variety of disciplines, the significantly revised fourth edition incorporates recent developments such as Pearl's graphing theory and the structural causal model (SCM), measurement invariance, and more. Readers gain a comprehensive understanding of all phases of SEM, from data collection and screening to the interpretation and reporting of the results. Learning is enhanced by ex

Mach's holographic principle

International Nuclear Information System (INIS)

Khoury, Justin; Parikh, Maulik

2009-01-01

Mach's principle is the proposition that inertial frames are determined by matter. We put forth and implement a precise correspondence between matter and geometry that realizes Mach's principle. Einstein's equations are not modified and no selection principle is applied to their solutions; Mach's principle is realized wholly within Einstein's general theory of relativity. The key insight is the observation that, in addition to bulk matter, one can also add boundary matter. Given a space-time, and thus the inertial frames, we can read off both boundary and bulk stress tensors, thereby relating matter and geometry. We consider some global conditions that are necessary for the space-time to be reconstructible, in principle, from bulk and boundary matter. Our framework is similar to that of the black hole membrane paradigm and, in asymptotically anti-de Sitter space-times, is consistent with holographic duality.

Cosmological principle

International Nuclear Information System (INIS)

Wesson, P.S.

1979-01-01

The Cosmological Principle states: the universe looks the same to all observers regardless of where they are located. To most astronomers today the Cosmological Principle means the universe looks the same to all observers because density of the galaxies is the same in all places. A new Cosmological Principle is proposed. It is called the Dimensional Cosmological Principle. It uses the properties of matter in the universe: density (rho), pressure (p), and mass (m) within some region of space of length (l). The laws of physics require incorporation of constants for gravity (G) and the speed of light (C). After combining the six parameters into dimensionless numbers, the best choices are: 8πGl 2 rho/c 2 , 8πGl 2 rho/c 4 , and 2 Gm/c 2 l (the Schwarzchild factor). The Dimensional Cosmological Principal came about because old ideas conflicted with the rapidly-growing body of observational evidence indicating that galaxies in the universe have a clumpy rather than uniform distribution

Reversal of the lattice structure in SrCoO(x) epitaxial thin films studied by real-time optical spectroscopy and first-principles calculations.

Science.gov (United States)

Choi, Woo Seok; Jeen, Hyoungjeen; Lee, Jun Hee; Seo, S S Ambrose; Cooper, Valentino R; Rabe, Karin M; Lee, Ho Nyung

2013-08-30

Using real-time spectroscopic ellipsometry, we directly observed a reversible lattice and electronic structure evolution in SrCoO(x) (x=2.5-3) epitaxial thin films. Drastically different electronic ground states, which are extremely susceptible to the oxygen content x, are found in the two topotactic phases: i.e., the brownmillerite SrCoO2.5 and the perovskite SrCoO3. First-principles calculations confirmed substantial differences in the electronic structure, including a metal-insulator transition, which originate from the modification in the Co valence states and crystallographic structures. More interestingly, the two phases can be reversibly controlled by changing the ambient pressure at greatly reduced temperatures. Our finding provides an important pathway to understanding the novel oxygen-content-dependent phase transition uniquely found in multivalent transition metal oxides.

On the principled assignment of probabilities for uncertainty analysis

International Nuclear Information System (INIS)

Unwin, S.D.; Cook, I.

1986-01-01

The authors sympathize with those who raise the questions of inscrutability and over-precision in connection with probabilistic techniques as currently implemented in nuclear PRA. This inscrutability also renders the probabilistic approach, as practiced, open to abuse. They believe that the appropriate remedy is not the discarding of the probabilistic representation of uncertainty in favour of a more simply structured, but logically inconsistent approach such as that of bounding analysis. This would be like forbidding the use of arithmetic in order to prevent the issuing of fraudulent company prospectuses. The remedy, in this analogy, is the enforcement of accounting standards for the valuation of inventory, rates of depreciation etc. They require an analogue of such standards in the PRA domain. What is needed is not the interdiction of probabilistic judgment, but the interdiction of private, inscrutable judgment. Some principles may be conventional in character, as are certain accounting principles. They expound a set of controlling principles which they suggest should govern the formulation of probabilities in nuclear risk analysis. A fuller derivation and consideration of these principles can be found

The development of principled connections and kind representations.

Science.gov (United States)

Haward, Paul; Wagner, Laura; Carey, Susan; Prasada, Sandeep

2018-07-01

Kind representations draw an important distinction between properties that are understood as existing in instances of a kind by virtue of their being the kind of thing they are and properties that are not understood in this manner. For example, the property of barking for the kind dog is understood as being had by dogs by virtue of the fact that they are dogs. These properties are said to have a principled connection to the kind. In contrast, the property of wearing a collar is not understood as existing in instances by virtue of their being dogs, despite the fact that a large percentage of dogs wear collars. Such properties are said to have a statistical connection to the kind. Two experiments tested two signatures of principled connections in 4-7 year olds and adults: (i) that principled connections license normative expectations (e.g., we judge there to be something wrong with a dog that does not bark), and (ii) that principled connections license formal explanations which explain the existence of a property by reference to the kind (e.g., that barks because it is a dog). Experiment 1 showed that both the children and adults have normative expectations for properties that have a principled connection to a kind, but not those that have a mere statistical connection to a kind. Experiment 2 showed that both children and adults are more likely to provide a formal explanation when explaining the existence of properties with a principled connection to a kind than properties with statistical connections to their kinds. Both experiments showed no effect of age (over ages 4, 7, and adulthood) on the extent to which participants differentiated principled and statistical connections. We discuss the implications of the results for theories of conceptual representation and for the structure of explanation. Copyright © 2018 Elsevier B.V. All rights reserved.

On Various R-duals and the Duality Principle

DEFF Research Database (Denmark)

Stoeva, Diana T.; Christensen, Ole

2016-01-01

to a characterization of frames in terms of associated Riesz sequences; however, it is still an open question whether this abstract theory is a generalization of the duality principle. In this paper we prove that a modified version of the R-duals leads to a generalization of the duality principle that keeps all......The duality principle states that a Gabor system is a frame if and only if the corresponding adjoint Gabor system is a Riesz sequence. In general Hilbert spaces and without the assumption of any particular structure, Casazza, Kutyniok and Lammers have introduced the so-called R-duals that also lead...... the attractive properties of the R-duals. In order to provide extra insight into the relations between a given sequence and its R-duals, we characterize all the types of R-duals that are available in the literature for the special case where the underlying sequence is a Riesz basis....

Modeling Electric Discharges with Entropy Production Rate Principles

Directory of Open Access Journals (Sweden)

Thomas Christen

2009-12-01

Full Text Available Under which circumstances are variational principles based on entropy production rate useful tools for modeling steady states of electric (gas discharge systems far from equilibrium? It is first shown how various different approaches, as Steenbeck’s minimum voltage and Prigogine’s minimum entropy production rate principles are related to the maximum entropy production rate principle (MEPP. Secondly, three typical examples are discussed, which provide a certain insight in the structure of the models that are candidates for MEPP application. It is then thirdly argued that MEPP, although not being an exact physical law, may provide reasonable model parameter estimates, provided the constraints contain the relevant (nonlinear physical effects and the parameters to be determined are related to disregarded weak constraints that affect mainly global entropy production. Finally, it is additionally conjectured that a further reason for the success of MEPP in certain far from equilibrium systems might be based on a hidden linearity of the underlying kinetic equation(s.

Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

Science.gov (United States)

Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

2008-06-28

Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

Towards first principles modeling of electrochemical electrode-electrolyte interfaces

DEFF Research Database (Denmark)

Nielsen, Malte; Björketun, Mårten; Hansen, Martin Hangaard

2015-01-01

We present a mini-perspective on the development of first principles modeling of electrochemical interfaces. We show that none of the existing methods deal with all the thermodynamic constraints that the electrochemical environment imposes on the structure of the interface. We present two...

Conceptual Models and Theory-Embedded Principles on Effective Schooling.

Science.gov (United States)

Scheerens, Jaap

1997-01-01

Reviews models and theories on effective schooling. Discusses four rationality-based organization theories and a fifth perspective, chaos theory, as applied to organizational functioning. Discusses theory-embedded principles flowing from these theories: proactive structuring, fit, market mechanisms, cybernetics, and self-organization. The…

On Anaphora and the Binding Principles in Categorial Grammar

Science.gov (United States)

Morrill, Glyn; Valentín, Oriol

In type logical categorial grammar the analysis of an expression is a resource-conscious proof. Anaphora represents a particular challenge to this approach in that the antecedent resource is multiplied in the semantics. This duplication, which corresponds logically to the structural rule of contraction, may be treated lexically or syntactically. Furthermore, anaphora is subject to constraints, which Chomsky (1981) formulated as Binding Principles A, B, and C. In this paper we consider English anaphora in categorial grammar including reference to the binding principles. We invoke displacement calculus, modal categorial calculus, categorial calculus with limited contraction, and entertain addition of negation as failure.

Standardization principles of radiographic investigation of concrete structures

International Nuclear Information System (INIS)

Runkiewicz, L.

1979-01-01

The PN-78/B-06264 Polish Standard concerning the radiographic methods of concrete structure control is discussed. It concerns the inner structure of the building elements, dimensions and position of honeycombs and reinforcement. (author)

The effect of the Pauli principle on the fragmentation of one-quasiparticle states in spherical nuclei

International Nuclear Information System (INIS)

Khuong, C.Z.; Soloviev, V.G.; Voronov, V.V.

1981-01-01

The effect of the Pauli principle on the fragmentation of one-quasiparticle states in spherical nuclei is studied within the quasiparticle-phonon nuclear model. It is shown that the Pauli principle influences considerably the position and structure of a few low-lying states, the fragmentation of one-quasiparticle states at intermediate and high excitation energies is slightly affected by the Pauli principle, and the calculations can be performed by taking the Pauli principle roughly into account. (author)

Environmental policies and the pollution prevention principle. Das Vorsorgeprinzip in der Umweltpolitik

Energy Technology Data Exchange (ETDEWEB)

Beyer, H M

1992-01-01

The pollution prevention principle has become the dominant environmental-policy guideline in the Federal Republic of Germany and in the European Communities. The compatibility of the pollution prevention principle with the dominating ecological-economics theory is analyzed, and the differences between the pollution prevention and the polluter principle as a significant, economically founded guideline are defined on the basis of the results obtained. The implementation of the pollution prevention principle, which is understood as an extensive ecologization of the socio-economic structures, is discussed evaluating the contribution of normative and empirical ethics and investigating three closely related aspects, i.e. the development of a pollution prevention target system, the suitability of environmental-policy instruments with regard to different levels of prevention, and the national and democratic institutional prerequisites. The prospects of the pollution prevention principle within the European Communities are discussed on the basis of these findings. (orig.).

High-Order Hamilton's Principle and the Hamilton's Principle of High-Order Lagrangian Function

International Nuclear Information System (INIS)

Zhao Hongxia; Ma Shanjun

2008-01-01

In this paper, based on the theorem of the high-order velocity energy, integration and variation principle, the high-order Hamilton's principle of general holonomic systems is given. Then, three-order Lagrangian equations and four-order Lagrangian equations are obtained from the high-order Hamilton's principle. Finally, the Hamilton's principle of high-order Lagrangian function is given.

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)

2014-11-21

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 structural and dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions.

First-principles investigation of mechanical properties of silicene, germanene and stanene

Science.gov (United States)

Mortazavi, Bohayra; Rahaman, Obaidur; Makaremi, Meysam; Dianat, Arezoo; Cuniberti, Gianaurelio; Rabczuk, Timon

2017-03-01

Two-dimensional allotropes of group-IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first-principles density functional theory calculations were utilized to investigate the mechanical properties of single-layer and free-standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress-strain properties; such as the Young's modulus, Poisson's ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first-principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.

Seismic design principles for the German fast breeder reactor SNR2

International Nuclear Information System (INIS)

Rangette, A.M.; Peters, K.A.

1988-01-01

The leading aim of a seismic design is, besides protection against seismic impacts, not to enhance the overall risk in the absence of seismic vibrations and, secondly, to avoid competition between operational needs and a seismic structural design. This approach is supported by avoiding overconservatism in the assumption of seismic loads and in the calculation of the structural response. Accordingly the seismic principles are stated as follows: restriction to German or equivalent low seismicity sites with intensities (SSE) lower VIII at frequency lower than 10 -4 /year; best estimate of seismic input-data without further conservatism; no consideration of OBE. The structural design principles are: 1. The secondary character of the seismic excitation is explicitly accounted for; 2. Energy absorption is allowed for by ductility of materials and construction. Accordingly strain criteria are used for failure predictions instead of stress criteria. (author). 1 fig

When a Fence Becomes a Cage: The Principle of Autonomy in EU External Relations Law

DEFF Research Database (Denmark)

Odermatt, Jed

and unity of EU law and the EU legal order. What exactly does the principle of autonomy entail in EU external relations law? This Working Paper examines the case-law in which the Court has applied the principle of autonomy and argues that the principle is a more broad and all-compassing structural principle......In Opinion 2/13 the Court of Justice of the European Union found that the draft agreement on the EU’s accession to the European Convention on Human Rights was “liable adversely to affect the specific characteristics of EU law and its autonomy.” The Court in recent years has applied the principle...

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Directory of Open Access Journals (Sweden)

Fuda Guo

2016-01-01

Full Text Available The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT. The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G validate that InZr3 has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness of α-In3Zr is higher than the other In-Zr compounds.

Indicine-N-oxide: the antitumor principle of Heliotropium indicum.

Science.gov (United States)

Kugelman, M; Liu, W C; Axelrod, M; McBride, T J; Rao, K V

1976-01-01

Extracts of Heliotropium indicum Linn. (Boraginaceae) showed significant activity in several experimental tumor systems. The active principle is isolated and shown to be the N-oxide of the alkaloid, indicine, previously isolated from this plant. Supporting structural data and anti-tumor data are provided.

First-principles study of the structure properties of Al(111)/6H-SiC(0001) interfaces

Science.gov (United States)

Wu, Qingjie; Xie, Jingpei; Wang, Changqing; Li, Liben; Wang, Aiqin; Mao, Aixia

2018-04-01

This paper presents a systematic study on the energetic and electronic structure of the Al(111)/6H-SiC(0001) interfaces by using first-principles calculation with density functional theory (DFT). There are all three situations for no-vacuum layer of Al/SiC superlattics, and two cases of C-terminated and Si-terminated interfaces are compared and analyzed. Through the density of states analysis, the initial information of interface combination is obtained. Then the supercells are stretched vertically along the z-axis, and the fracture of the interface is obtained, and it is pointed out that C-terminated SiC and Al interfaces have a better binding property. And, the fracture positions of C-terminated and Si-terminated interfaces are different in the process of stretching. Then, the distance variation in the process of stretching, the charge density differences, and the distribution of the electrons near the interface are analyzed. Al these work makes the specific reasons for the interface fracture are obtained at last.

Violations of the Pauli principle and the interior of the sun

Energy Technology Data Exchange (ETDEWEB)

Plaga, R.

1989-08-01

The consequences of a violation of the Pauli principle for the physics of the solar interior are explored. It is found that a bound state of two protons becomes possible. This leads to an increase in the rate of hydrogen burning in the sun. Because a very large cross section for this reaction is in clear contradiction with the theory of stellar structure when compared with observations of solar luminosity, radius and mechanical oscillations, stringent limits on a violation of the Pauli principle in the two nucleon system can be given. However, a very small violation of the Pauli principle in the two nucleon system might solve the longstanding solar neutrino problem. (orig.).

Principles of Atomic Structure and the Valence Electron Configurations of the Transition Elements%原子构造原理与过渡元素原子的价电子组态

Institute of Scientific and Technical Information of China (English)

刘承东

2001-01-01

According to the Aufbau build-up principle and the order of filling atomic orbits, the valence electron configuration of ground state atoms of the d-block transition elements seems only to be (n-1) dx-2ns2(x here denotes the number of the electron in (n-1) d and ns orbits). But the result of the spectra test shows that the atomic electron structure of the d-block transition elements also has the configurations (n-1) dx-1 ns1 and (n-1) dx nso. These two types of electron configurations are usually considered as "out of the ordinary". In addition, the another important phenomenon is that the electronic structure of the atoms for all of the elements can not attain the configuration (n-1)d6 ns1. The reasons why these exceptional electron configurations can be formed and why the configuration (n-1) d 6 ns1 can not exist are not properly understood and at present no theory of the many-electron atom structure is entirely satisfactory[1-7]. For this, it seems that the theoretical difficulty lies in accounting for the diversification of electron configurations and for the non-existence of configuration (n-1) d6 ns1 as we did not pay more attention to the control effect of symmetry principle in atom structure. We know that the stability of a mass system depends on the mechanics conservation law in the system and each conservation law is always relative to the invariance of the certain symmetry. In atom structure, the main interaction is the electromagnetic interaction. So the stability of atom structure system must be bounded up with the symmetry of the electromagnetic interaction in the atom system. The direct expression of this interconnection is that,when the electrons are allotted to the orbits with energy equivalent or close to one another in many-electron atoms, they would always distribute themselves in such a way that there is a relative highest symmetry configuration. That is to say, the way of the distribution of electrons(include electron spin states) in orbits is

Hippocrates' First Aphorism: Reflections on Ageless Principles for the Practice of Medicine.

Science.gov (United States)

Loscalzo, Joseph

2016-01-01

Hippocrates' first aphorism presents a structurally simple but conceptually complex series of observations on the art and science of medicine. Its principles are timeless, relevant to physicians in antiquity as well as in the current era. This article analyzes Hippocrates' aphorism in light of Galen's and others' commentaries on it and interprets the principles espoused by Hippocrates in light of the perennial challenges of the practice of medicine.

A Variation on Uncertainty Principle and Logarithmic Uncertainty Principle for Continuous Quaternion Wavelet Transforms

Directory of Open Access Journals (Sweden)

Mawardi Bahri

2017-01-01

Full Text Available The continuous quaternion wavelet transform (CQWT is a generalization of the classical continuous wavelet transform within the context of quaternion algebra. First of all, we show that the directional quaternion Fourier transform (QFT uncertainty principle can be obtained using the component-wise QFT uncertainty principle. Based on this method, the directional QFT uncertainty principle using representation of polar coordinate form is easily derived. We derive a variation on uncertainty principle related to the QFT. We state that the CQWT of a quaternion function can be written in terms of the QFT and obtain a variation on uncertainty principle related to the CQWT. Finally, we apply the extended uncertainty principles and properties of the CQWT to establish logarithmic uncertainty principles related to generalized transform.

Biomedical engineering principles

CERN Document Server

Ritter, Arthur B; Valdevit, Antonio; Ascione, Alfred N

2011-01-01

Introduction: Modeling of Physiological ProcessesCell Physiology and TransportPrinciples and Biomedical Applications of HemodynamicsA Systems Approach to PhysiologyThe Cardiovascular SystemBiomedical Signal ProcessingSignal Acquisition and ProcessingTechniques for Physiological Signal ProcessingExamples of Physiological Signal ProcessingPrinciples of BiomechanicsPractical Applications of BiomechanicsBiomaterialsPrinciples of Biomedical Capstone DesignUnmet Clinical NeedsEntrepreneurship: Reasons why Most Good Designs Never Get to MarketAn Engineering Solution in Search of a Biomedical Problem

The genetic difference principle.

Science.gov (United States)

Farrelly, Colin

2004-01-01

In the newly emerging debates about genetics and justice three distinct principles have begun to emerge concerning what the distributive aim of genetic interventions should be. These principles are: genetic equality, a genetic decent minimum, and the genetic difference principle. In this paper, I examine the rationale of each of these principles and argue that genetic equality and a genetic decent minimum are ill-equipped to tackle what I call the currency problem and the problem of weight. The genetic difference principle is the most promising of the three principles and I develop this principle so that it takes seriously the concerns of just health care and distributive justice in general. Given the strains on public funds for other important social programmes, the costs of pursuing genetic interventions and the nature of genetic interventions, I conclude that a more lax interpretation of the genetic difference principle is appropriate. This interpretation stipulates that genetic inequalities should be arranged so that they are to the greatest reasonable benefit of the least advantaged. Such a proposal is consistent with prioritarianism and provides some practical guidance for non-ideal societies--that is, societies that do not have the endless amount of resources needed to satisfy every requirement of justice.

Study on the Seismic Active Earth Pressure by Variational Limit Equilibrium Method

Directory of Open Access Journals (Sweden)

Jiangong Chen

2016-01-01

Full Text Available In the framework of limit equilibrium theory, the isoperimetric model of functional extremum regarding the seismic active earth pressure is deduced according to the variational method. On this basis, Lagrange multipliers are introduced to convert the problem of seismic active earth pressure into the problem on the functional extremum of two undetermined function arguments. Based on the necessary conditions required for the existence of functional extremum, the function of the slip surface and the normal stress distribution on the slip surface is obtained, and the functional extremum problem is further converted into a function optimization problem with two undetermined Lagrange multipliers. The calculated results show that the slip surface is a plane and the seismic active earth pressure is minimal when the action point is at the lower limit position. As the action point moves upward, the slip surface becomes a logarithmic spiral and the corresponding value of seismic active earth pressure increases in a nonlinear manner. And the seismic active earth pressure is maximal at the upper limit position. The interval estimation constructed by the minimum and maximum values of seismic active earth pressure can provide a reference for the aseismic design of gravity retaining walls.

Variational principles for collective motion: Relation between invariance principle of the Schroedinger equation and the trace variational principle

International Nuclear Information System (INIS)

Klein, A.; Tanabe, K.

1984-01-01

The invariance principle of the Schroedinger equation provides a basis for theories of collective motion with the help of the time-dependent variational principle. It is formulated here with maximum generality, requiring only the motion of intrinsic state in the collective space. Special cases arise when the trial vector is a generalized coherent state and when it is a uniform superposition of collective eigenstates. The latter example yields variational principles uncovered previously only within the framework of the equations of motion method. (orig.)

First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies

Science.gov (United States)

Ilyasov, Victor V.; Pham, Khang D.; Zhdanova, Tatiana P.; Phuc, Huynh V.; Hieu, Nguyen N.; Nguyen, Chuong V.

2017-12-01

In this paper, we systematically investigate the atomic structure, electronic and thermodynamic properties of adsorbed W atoms on the polar Ti-terminated TixCy (111) surface with different configurations of adsorptions using first principle calculations. The bond length, adsorption energy, and formation energy for different reconstructions of the atomic structure of the W/TixCy (111) systems were established. The effect of the tungsten coverage on the electronic structure and the adsorption mechanism of tungsten atom on the TixCy (111) are also investigated. We also suggest the possible mechanisms of W nucleation on the TixCy (111) surface. The effective charges on W atoms and nearest-neighbor atoms in the examined reconstructions were identified. Additionally, we have established the charge transfer from titanium atom to tungsten and carbon atoms which determine by the reconstruction of the local atomic and electronic structures. Our calculations showed that the charge transfer correlates with the electronegativity of tungsten and nearest-neighbor atoms. We also determined the effective charge per atom of titanium, carbon atoms, and neighboring adsorbed tungsten atom in different binding configurations. We found that, with reduction of the lattice symmetry associated with titanium and carbon vacancies, the adsorption energy increases by 1.2 times in the binding site A of W/TixCy systems.

Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study

Directory of Open Access Journals (Sweden)

Yingchun Zhang

2017-03-01

Full Text Available In this study, by using first principles simulation techniques, we explored the basal spacings, interlayer structures, and dynamics of arsenite and arsenate intercalated Layered double hydroxides (LDHs. Our results confirm that the basal spacings of NO3−-LDHs increase with layer charge densities. It is found that Arsenic (As species can enter the gallery spaces of LDHs with a Mg/Al ratio of 2:1 but they cannot enter those with lower charge densities. Interlayer species show layering distributions. All anions form a single layer distribution while water molecules form a single layer distribution at low layer charge density and a double layer distribution at high layer charge densities. H2AsO4− has two orientations in the interlayer regions (i.e., one with its three folds axis normal to the layer sheets and another with its two folds axis normal to the layer sheets, and only the latter is observed for HAsO42−. H2AsO3− orientates in a tilt-lying way. The mobility of water and NO3− increases with the layer charge densities while As species have very low mobility. Our simulations provide microscopic information of As intercalated LDHs, which can be used for further understanding of the structures of oxy-anion intercalated LDHs.

First principles calculations of interstitial and lamellar rhenium nitrides

Energy Technology Data Exchange (ETDEWEB)

Soto, G., E-mail: gerardo@cnyn.unam.mx [Universidad Nacional Autonoma de Mexico, Centro de Nanociencias y Nanotecnologia, Km 107 Carretera Tijuana-Ensenada, Ensenada Baja California (Mexico); Tiznado, H.; Reyes, A.; Cruz, W. de la [Universidad Nacional Autonoma de Mexico, Centro de Nanociencias y Nanotecnologia, Km 107 Carretera Tijuana-Ensenada, Ensenada Baja California (Mexico)

2012-02-15

Highlights: Black-Right-Pointing-Pointer The possible structures of rhenium nitride as a function of composition are analyzed. Black-Right-Pointing-Pointer The alloying energy is favorable for rhenium nitride in lamellar arrangements. Black-Right-Pointing-Pointer The structures produced by magnetron sputtering are metastable variations. Black-Right-Pointing-Pointer The structures produced by high-pressure high-temperature are stable configurations. Black-Right-Pointing-Pointer The lamellar structures are a new category of interstitial dissolutions. - Abstract: We report here a systematic first principles study of two classes of variable-composition rhenium nitride: i, interstitial rhenium nitride as a solid solution and ii, rhenium nitride in lamellar structures. The compounds in class i are cubic and hexagonal close-packed rhenium phases, with nitrogen in the octahedral and tetrahedral interstices of the metal, and they are formed without changes to the structure, except for slight distortions of the unit cells. In the compounds in class ii, by contrast, the nitrogen inclusion provokes stacking faults in the parent metal structure. These faults create trigonal-prismatic sites where the nitrogen residence is energetically favored. This second class of compounds produces lamellar structures, where the nitrogen lamellas are inserted among multiple rhenium layers. The Re{sub 3}N and Re{sub 2}N phases produced recently by high-temperature and high-pressure synthesis belong to this class. The ratio of the nitrogen layers to the rhenium layers is given by the composition. While the first principle calculations point to higher stability for the lamellar structures as opposed to the interstitial phases, the experimental evidence presented here demonstrates that the interstitial classes are synthesizable by plasma methods. We conclude that rhenium nitrides possess polymorphism and that the two-dimensional lamellar structures might represent an emerging class of materials

First principles calculations of interstitial and lamellar rhenium nitrides

International Nuclear Information System (INIS)

Soto, G.; Tiznado, H.; Reyes, A.; Cruz, W. de la

2012-01-01

Highlights: ► The possible structures of rhenium nitride as a function of composition are analyzed. ► The alloying energy is favorable for rhenium nitride in lamellar arrangements. ► The structures produced by magnetron sputtering are metastable variations. ► The structures produced by high-pressure high-temperature are stable configurations. ► The lamellar structures are a new category of interstitial dissolutions. - Abstract: We report here a systematic first principles study of two classes of variable-composition rhenium nitride: i, interstitial rhenium nitride as a solid solution and ii, rhenium nitride in lamellar structures. The compounds in class i are cubic and hexagonal close-packed rhenium phases, with nitrogen in the octahedral and tetrahedral interstices of the metal, and they are formed without changes to the structure, except for slight distortions of the unit cells. In the compounds in class ii, by contrast, the nitrogen inclusion provokes stacking faults in the parent metal structure. These faults create trigonal-prismatic sites where the nitrogen residence is energetically favored. This second class of compounds produces lamellar structures, where the nitrogen lamellas are inserted among multiple rhenium layers. The Re 3 N and Re 2 N phases produced recently by high-temperature and high-pressure synthesis belong to this class. The ratio of the nitrogen layers to the rhenium layers is given by the composition. While the first principle calculations point to higher stability for the lamellar structures as opposed to the interstitial phases, the experimental evidence presented here demonstrates that the interstitial classes are synthesizable by plasma methods. We conclude that rhenium nitrides possess polymorphism and that the two-dimensional lamellar structures might represent an emerging class of materials within binary nitride chemistry.

The lachrymatory principle of Petiveria alliacea.

Science.gov (United States)

Kubec, Roman; Kim, Seokwon; Musah, Rabi A

2003-05-01

The lachrymatory principle of Petiveria alliacea has been isolated from a fresh homogenate of the root. Its structure and geometric configuration have been determined as (Z)-thiobenzaldehyde S-oxide by means of NMR, IR, MALDI-MS and by comparison with an authentic compound obtained by synthesis. This unique compound represents only the third naturally occurring sulfine (thiocarbonyl S-oxide) to be reported. Its formation and possible subsequent rearrangements are discussed. Its antibacterial and antifungal activities are also reported.

Downstream collecting in ciliary suspension feeders: the catch-up principle

DEFF Research Database (Denmark)

Riisgård, Hans Ulrik; Nielsen, Claus; Larsen, Poul Scheel

2000-01-01

-size retention spectrum, the lower limit depends on spacing between cilia in phase, while the upper end depends on cilia length which may or may not allow particles to enter the ciliary region. On the basis of fluid mechanical considerations and literature descriptions of structure and function of the ciliary......Based on observations of feeding structures and currents in the polychaete Spirorbis tridentatus, the entoproct Loxosoma pectinaricola and the cycliophore Symbion pandora, which all possess compound cilia, it is hypothesized that their capture mechanism is based on the catch-up principle. According...... to this principle, the compound cilia constitute the pump which generates a flow with suspended particles that enters the ciliary region. In this region the same cilia, during their power stroke, catch up with suspended particles and transfer the particles to a food groove, or a mouth cavity. In the particle...

The Principle of Substance Stability Is Applicable to All Levels of Organization of Living Matter

Directory of Open Access Journals (Sweden)

Georgi P. Gladyshev

2006-03-01

Full Text Available The principle of substance stability – the feedback principle – is applicable to allbiological systems. It boils down for different temporal hierarchies to the following: duringthe formation (self-assembly of the most thermodynamically stable structures at the highesthierarchical level (j, e.g., the supramolecular level, in accordance with the second law,Nature spontaneously uses predominantly the (available for the given local part of thebiological system least thermodynamically stable structures belonging to a lower level, forexample, the molecular level (j-1. The principle can be also applied to understructurehierarchical levels of any temporal hierarchy. It helps in understanding the causes of cancerformation and the origin of some other diseases.

Core principles of evolutionary medicine

Science.gov (United States)

Grunspan, Daniel Z; Nesse, Randolph M; Barnes, M Elizabeth; Brownell, Sara E

2018-01-01

Abstract Background and objectives Evolutionary medicine is a rapidly growing field that uses the principles of evolutionary biology to better understand, prevent and treat disease, and that uses studies of disease to advance basic knowledge in evolutionary biology. Over-arching principles of evolutionary medicine have been described in publications, but our study is the first to systematically elicit core principles from a diverse panel of experts in evolutionary medicine. These principles should be useful to advance recent recommendations made by The Association of American Medical Colleges and the Howard Hughes Medical Institute to make evolutionary thinking a core competency for pre-medical education. Methodology The Delphi method was used to elicit and validate a list of core principles for evolutionary medicine. The study included four surveys administered in sequence to 56 expert panelists. The initial open-ended survey created a list of possible core principles; the three subsequent surveys winnowed the list and assessed the accuracy and importance of each principle. Results Fourteen core principles elicited at least 80% of the panelists to agree or strongly agree that they were important core principles for evolutionary medicine. These principles over-lapped with concepts discussed in other articles discussing key concepts in evolutionary medicine. Conclusions and implications This set of core principles will be helpful for researchers and instructors in evolutionary medicine. We recommend that evolutionary medicine instructors use the list of core principles to construct learning goals. Evolutionary medicine is a young field, so this list of core principles will likely change as the field develops further. PMID:29493660

The principles of artificial neural network information processing

International Nuclear Information System (INIS)

Dai, Ru-Wei

1993-01-01

In this article, the basic structure of an artificial neuron is first introduced. In addition, principles of artificial neural network as well as several important artificial neural models such as Perceptron, Back propagation model, Hopfield net, and ART model are briefly discussed and analyzed. Finally, the application of artificial neural network for Chinese Character Recognition is also given. (author)

The principles of artificial neural network information processing

International Nuclear Information System (INIS)

Dai, Ru-Wei

1993-01-01

In this article, the basic structure of an artificial neuron is first introduced. In addition, principles of artificial neural network as well as several important artificial neural models such as perception, back propagation model, Hopfield net, and ART model are briefly discussed and analyzed. Finally the application of artificial neural network for Chinese character recognition is also given. (author)

First-principle investigations on the structural dynamics of Ti2GaN

International Nuclear Information System (INIS)

Yang, Z.J.; Li, J.; Linghu, R.F.; Cheng, X.L.; Yang, X.D.

2013-01-01

Highlights: •Our calculated lattice parameter of Ti 2 GaN shows that c axis is always stiffer than a axis. •The elastic constants investigations demonstrated that the Ti 2 GaN is meta-stable between 350 and 600 GPa. •We observed an abnormal c-axis expansion behavior within 350–600 GPa resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond populations. •Study on the density of states we found that the Ti s and p electrons shift towards higher energies with pressure. -- Abstract: We report a first-principle study on the elastic and electronic properties of the nanolaminate Ti 2 GaN. Our calculated lattice parameter shows that c axis is always stiffer than a axis. The elastic constants investigations demonstrated that Ti 2 GaN is stable over a wide pressure range of 0–1000 GPa with the only exception of 350–600 GPa owing to the elastic softening. The softening behaviors of the Young’s and shear moduli are also found in the same pressure range of 350–600 GPa, indicating a structural metastability. Investigation on the axial compressibility we observed an abnormal c-axis expansion behavior within a pressure range of 350–600 GPa, resulting from the expansion of the Ti–Ti bond length and the increase of the Ti–Ti bond population. Study on the density of states (DOSs) we found that the Ti s and Ti p electrons shift towards higher energies with pressure

Effect of Interface Structure on Thermal Boundary Conductance by using First-principles Density Functional Perturbation Theory

Institute of Scientific and Technical Information of China (English)

GAO Xue; ZHANG Yue; SHANG Jia-Xiang

2011-01-01

We choose a Si/Ge interface as a research object to investigate the infiuence of interface disorder on thermal boundary conductance. In the calculations, the diffuse mismatch model is used to study thermal boundary conductance between two non-metallic materials, while the phonon dispersion relationship is calculated by the first-principles density functional perturbation theory. The results show that interface disorder limits thermal transport. The increase of atomic spacing at the interface results in weakly coupled interfaces and a decrease in the thermal boundary conductance. This approach shows a simplistic method to investigate the relationship between microstructure and thermal conductivity.%We choose a Si/Ge interface as a research object to investigate the influence of interface disorder on thermal boundary conductance.In the calculations,the diffuse mismatch model is used to study thermal boundary conductance between two non-metallic materials,while the phonon dispersion relationship is calculated by the first-principles density functional perturbation theory.The results show that interface disorder limits thermal transport.The increase of atomic spacing at the interface results in weakly coupled interfaces and a decrease in the thermal boundary conductance.This approach shows a simplistic method to investigate the relationship between microstructure and thermal conductivity.It is well known that interfaces can play a dominant role in the overall thermal transport characteristics of structures whose length scale is less than the phonon mean free path.When heat flows across an interface between two different materials,there exists a temperature jump at the interface.Thermal boundary conductance (TBC),which describes the efficiency of heat flow at material interfaces,plays an importance role in the transport of thermal energy in nanometerscale devices,semiconductor superlattices,thin film multilayers and nanocrystalline materials.[1

Structural, electronic, magnetic and optical properties of Ni,Ti/Al-based Heusler alloys. A first-principles approach

Energy Technology Data Exchange (ETDEWEB)

Adebambo, Paul O. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; McPherson Univ., Abeokuta (Nigeria). Dept. of Physical and Computer Sciences; Adetunji, Bamidele I. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Bells Univ. of Technology, Oto (Nigeria). Dept. of Mathematics; Olowofela, Joseph A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Oguntuase, James A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Mathematics; Adebayo, Gboyega A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Abdus Salam International Centre for Theoretical Physics, Trieste (Italy)

2016-05-01

In this work, detailed first-principles calculations within the generalised gradient approximation (GGA) of electronic, structural, magnetic, and optical properties of Ni,Ti, and Al-based Heusler alloys are presented. The lattice parameter of C1{sub b} with space group F anti 43m (216) NiTiAl alloys is predicted and that of Ni{sub 2}TiAl is in close agreement with available results. The band dispersion along the high symmetry points W→L→Γ→X→W→K in Ni{sub 2}TiAl and NiTiAl Heusler alloys are also reported. NiTiAl alloy has a direct band gap of 1.60 eV at Γ point as a result of strong hybridization between the d state of the lower and higher valence of both the Ti and Ni atoms. The calculated real part of the dielectric function confirmed the band gap of 1.60 eV in NiTiAl alloys. The present calculations revealed the paramagnetic state of NiTiAl. From the band structure calculations, Ni{sub 2}TiAl with higher Fermi level exhibits metallic properties as in the case of both NiAl and Ni{sub 3}Al binary systems.

The certainty principle (review)

OpenAIRE

Arbatsky, D. A.

2006-01-01

The certainty principle (2005) allowed to conceptualize from the more fundamental grounds both the Heisenberg uncertainty principle (1927) and the Mandelshtam-Tamm relation (1945). In this review I give detailed explanation and discussion of the certainty principle, oriented to all physicists, both theorists and experimenters.

Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: A first-principles study

Science.gov (United States)

Tian, Hao; Kuang, Xiao-Yu; Mao, Ai-Jie; Yang, Yurong; Xu, Changsong; Sayedaghaee, S. Omid; Bellaiche, L.

2018-01-01

High-melting-point oxides of chemical formula A B O3 with A =Ca , Sr, Ba and B =Zr , Hf are investigated as a function of hydrostatic pressure up to 200 GPa by combining first-principles calculations with a particle swarm optimization method. Ca- and Sr-based systems: (1) first undergo a reconstructive phase transition from a perovskite state to a novel structure that belongs to the post-post-perovskite family and (2) then experience an isostructural transition to a second, also new post-post-perovskite state at higher pressures, via the sudden formation of a specific out-of-plane B -O bond. In contrast, the studied Ba compounds evolve from a perovskite phase to a third novel post-post-perovskite structure via another reconstructive phase transition. The original characteristics of these three different post-post-perovskite states are emphasized. Unusual electronic properties, including significant piezochromic effects and an insulator-metal transition, are also reported and explained.

Fusion research principles

CERN Document Server

Dolan, Thomas James

2013-01-01

Fusion Research, Volume I: Principles provides a general description of the methods and problems of fusion research. The book contains three main parts: Principles, Experiments, and Technology. The Principles part describes the conditions necessary for a fusion reaction, as well as the fundamentals of plasma confinement, heating, and diagnostics. The Experiments part details about forty plasma confinement schemes and experiments. The last part explores various engineering problems associated with reactor design, vacuum and magnet systems, materials, plasma purity, fueling, blankets, neutronics

Overemphasis on Perfectly Competitive Markets in Microeconomics Principles Textbooks

Science.gov (United States)

Hill, Roderick; Myatt, Anthony

2007-01-01

Microeconomic principles courses focus on perfectly competitive markets far more than other market structures. The authors examine five possible reasons for this but find none of them sufficiently compelling. They conclude that textbook authors should place more emphasis on how economists select appropriate models and test models' predictions…

Database principles programming performance

CERN Document Server

O'Neil, Patrick

2014-01-01

Database: Principles Programming Performance provides an introduction to the fundamental principles of database systems. This book focuses on database programming and the relationships between principles, programming, and performance.Organized into 10 chapters, this book begins with an overview of database design principles and presents a comprehensive introduction to the concepts used by a DBA. This text then provides grounding in many abstract concepts of the relational model. Other chapters introduce SQL, describing its capabilities and covering the statements and functions of the programmi

Biaxial stretching of film principles and applications

CERN Document Server

Demeuse, M T

2011-01-01

Biaxial (having two axes) stretching of film is used for a range of applications and is the primary manufacturing process by which products are produced for the food packaging industry. Biaxial stretching of film: principles and applications provides an overview of the manufacturing processes and range of applications for biaxially stretched films. Part one reviews the fundamental principles of biaxial stretching. After an introductory chapter which defines terms, chapters discuss equipment design and requirements, laboratory evaluations, biaxial film structures and typical industrial processes for the biaxial orientation of films. Additional topics include post production processing of biaxially stretched films, the stress-strain behaviour of poly(ethylene terephthalate) and academic investigations of biaxially stretched films. Part two investigates the applications of biaxial films including fresh cut produce, snack packaging and product labelling. A final chapter investigates potential future trends for bi...

The cosmological principle is not in the sky

Science.gov (United States)

Park, Chan-Gyung; Hyun, Hwasu; Noh, Hyerim; Hwang, Jai-chan

2017-08-01

The homogeneity of matter distribution at large scales, known as the cosmological principle, is a central assumption in the standard cosmological model. The case is testable though, thus no longer needs to be a principle. Here we perform a test for spatial homogeneity using the Sloan Digital Sky Survey Luminous Red Galaxies (LRG) sample by counting galaxies within a specified volume with the radius scale varying up to 300 h-1 Mpc. We directly confront the large-scale structure data with the definition of spatial homogeneity by comparing the averages and dispersions of galaxy number counts with allowed ranges of the random distribution with homogeneity. The LRG sample shows significantly larger dispersions of number counts than the random catalogues up to 300 h-1 Mpc scale, and even the average is located far outside the range allowed in the random distribution; the deviations are statistically impossible to be realized in the random distribution. This implies that the cosmological principle does not hold even at such large scales. The same analysis of mock galaxies derived from the N-body simulation, however, suggests that the LRG sample is consistent with the current paradigm of cosmology, thus the simulation is also not homogeneous in that scale. We conclude that the cosmological principle is neither in the observed sky nor demanded to be there by the standard cosmological world model. This reveals the nature of the cosmological principle adopted in the modern cosmology paradigm, and opens a new field of research in theoretical cosmology.

First-principles calculations of the electronic structure and optical properties of K1−xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1)

International Nuclear Information System (INIS)

Zhao, Na; Wang, Yue-Hua; Wang, Qing-Xi; Hu, Wen-Jing

2012-01-01

The first-principles calculations are performed to investigate the cubic phase composite K 1−x Na x TaO 3 (x=0, 0.25, 0.5, 0.75, 1), by using density functional theory (DFT) with the full potential linearized augmented plane wave (FP-LAPW) method. The energy band structures, density of states (DOS), electron density and optical properties are obtained. The results show that Na ion plays an important role in K 1−x Na x TaO 3 . With the content of Na ion increasing, the changes of lattice parameters, energy gaps, bond lengths and optical properties of K 1−x Na x TaO 3 are regular. Moreover, the dependence of ferroelectric photocatalysis on both optical properties and internal electronic structure are analyzed in detail. It is proposed that the doped materials are promising photocatalytic materials. - Graphical abstract: The density of states (DOS) of K 1−x Na x TaO 3 (x=0.5). Highlights: ► The first-principles calculations are performed, by using DFT with FP-LAPW method. ► The changes of internal electronic structure and optical property of doped materials are regular. ► The dependence of ferroelectric photocatalysis on optical properties is analyzed. ► The dependence of ferroelectric photocatalysis on internal electronic structure is analyzed. ► The doped materials are promising photocatalytic materials.

Nonequilibrium process of self-gravitating N-body systems and quasi-equilibrium structure using normalized q-expectation values for Tsallis' generalized entropy

International Nuclear Information System (INIS)

Komatsu, Nobuyoshi; Kiwata, Takahiro; Kimura, Shigeo

2010-01-01

To clarify the nonequilibrium processes of self-gravitating systems, we examine a system enclosed in a spherical container with reflecting walls, by N-body simulations. To simulate nonequilibrium processes, we consider loss of energy through the reflecting wall, i.e., a particle reflected at a non-adiabatic wall is cooled to mimic energy loss. We also consider quasi-equilibrium structures of stellar polytropes to compare with the nonequilibrium process, where the quasi-equilibrium structure is obtained from an extremum-state of Tsallis' entropy. Consequently, we numerically show that, with increasing cooling rates, the dependence of the temperature on energy, i.e., the ε-T curve, varies from that of microcanonical ensembles (or isothermal spheres) to a common curve. The common curve appearing in the nonequilibrium process agrees well with an ε-T curve for a quasi-equilibrium structure of the stellar polytrope, especially for the polytrope index n ∼ 5. In fact, for n > 5, the stellar polytrope within an adiabatic wall exhibits gravothermal instability [Taruya, Sakagami, Physica A, 322 (2003) 285]. The present study indicates that the stellar polytrope with n ∼ 5 likely plays an important role in quasi-attractors of the nonequilibrium process in self-gravitating systems with non-adiabatic walls.

Structural and Mechanical Properties of TiN-TiC-TiO System: First Principle Study

Science.gov (United States)

Farhadizadeh, Ali Reza; Amadeh, Ahmad Ali; Ghomi, Hamidreza

2017-11-01

Mechanical and structural properties of ternary system of TiN-TiO-TiC are investigated using first principle methods. 70 different compositions of Ti 100 (NOC) 100 with cubic structure are examined in order to illustrate the trend of properties variations. The geometry of compounds is optimized, and then, their chemical stability is assessed. Afterward, shear, bulk and young moduli, Cauchy pressure, Zener ratio, hardness and {H}3/{E}2 ratio are computed based on elastic constants. Graphical ternary diagram is used to represent the trend of such properties when the content of nitrogen, oxygen and carbon varies. The results show that incorporation of oxygen into the system decreases the hardness and {H}3/{E}2 ratio while subsequently ductility increases due to positive Cauchy pressure. It is revealed that the maximum {H}3/{E}2 ratio occurs when both nitrogen and carbon with a little amount of oxygen are incorporated. Ti 100 N 30 C 70 owns the highest hardness and {H}3/{E}2 ratio equal to 39.5 and 0.2 GPa, respectively. In addition, the G/B of this compound, which is about 0.9, shows it is brittle. It is also observed that the solid solutions have better mechanical properties with respect to titanium nitride and titanium carbide. The obtained results could be used to enhance monolayer coatings as well as to design multilayers with specific mechanical properties. The authors would like to acknowledge the financial support of University of Tehran Science and Technology Park for this research under Grant No. 94061

Legal principles of regulatory administration and nuclear safety regulation

Energy Technology Data Exchange (ETDEWEB)

Lee, Kyeong Hui; Cheong, Sang Kee [Hannam Univ., Taejon (Korea, Republic of)

2000-12-15

This research presents a critical analysis and evaluation of principles of administrative laws in order to provide framework of structural reform on the nuclear safety regulation system. The focus of this analysis and evaluation is centered around the area of origin of regulatory administrative laws; authorities of regulation; procedures of regulatory actions; regulatory enforcement; and administrative relief system. In chapter 2 the concept of regulatory administration is analysed. Chapter 3 identifies the origin of regulatory administration and the principles of administration laws. It also examines legal nature of the nuclear safety standard. In relation to regulatory authorities. Chapter 4 identifies role and responsibility of administration authorities and institutions. It also examines fundamental principles of delegation of power. Then the chapter discusses the nuclear safety regulation authorities and their roles and responsibilities. Chapter 5 classifies and examines regulatory administration actions. Chapter 6 evaluates enforcement measure for effectiveness of regulation. Finally, chapter 7 discusses the administrative relief system for reviewing unreasonable regulatory acts.

Recovery of platinum-group metals (PGMS from spent automotive catalysts: Part II: Automotive catalysts: Structures and principle of operation

Directory of Open Access Journals (Sweden)

Dimitrijević Mile D.

2015-01-01

Full Text Available Catalytic converters are incorporated into motor vehicle emission systems (passenger cars, trucks and other motor vehicles, as well as civil and agricultural machines, as of lately to reduce air pollution as well as to meet the emission standards. Their purpose is to convert toxic emissions generated by combustion of liquid fossil fuels into less harmful products. In catalytic converters, rhodium is used for the reduction of gasses, whereas platinum and palladium are used for the oxidation of gasses. This paper presents the structure and operating principle of automotive catalysts in view of the fact that cars are the most prevalent motor vehicles worldwide and due to the fact that the production of cars with gasoline and diesel engines will dominate until at least 2020.

The influence of hydrostatic pressure on the electronic structure and optical properties of tin dioxide: A first-principle study

International Nuclear Information System (INIS)

Cai Lugang; Liu Famin; Zhang Dian; Zhong Wenwu

2013-01-01

The evolutions of electronic structure and optical properties of SnO 2 under hydrostatic pressure are studied theoretically using first-principle calculations. The calculation results show that the energy band gap of SnO 2 expands with increasing pressure, and the relationship between them can be fitted well by a second order polynomial expression. The complex dielectric functions are calculated and it is found that its imaginary part moves to higher photon energy levels with increasing pressure; meanwhile the static dielectric function constant decreases correspondingly. The dependences of other optical properties, such as the reflectivity spectra and loss function, on the hydrostatic pressure are also calculated and obtained, and the relationships between the optical properties and hydrostatic pressure are discussed and analyzed.

Bulgarian National System for Ionization Radiation Control in the Biosphere. Three basic principles, main features and specific aspects of application

International Nuclear Information System (INIS)

Vasilev, G.

1994-01-01

Some problems concerned with the structure of the national system for radiation control and 'de facto' situation in Bulgaria are outlined. The following three basic principles of such a system are discussed: 1. Radioecological principle; 2. Regulatory principle. Maximum permissible contamination level and exposure; 3. Control principle. Local variations of natural radiation background. 1 tab., 12 refs

Radiation protection principles

International Nuclear Information System (INIS)

Ismail Bahari

2007-01-01

The presentation outlines the aspects of radiation protection principles. It discussed the following subjects; radiation hazards and risk, the objectives of radiation protection, three principles of the system - justification of practice, optimization of protection and safety, dose limit

The principle(s) of co-existence in Europe: Social, economic and legal avenues

NARCIS (Netherlands)

Purnhagen, K.; Wesseler, J.H.H.

2015-01-01

The European policy of coexistence follows a number of well-established social, economic and legal principles. Applying these principles in practice has resulted in a complex “rag rug” of coexistence policies in Europe. This rag rug makes enforcement of these principles difficult, at times even

Medical students' recognition and application of geriatrics principles in a new curriculum.

Science.gov (United States)

Nanda, Aman; Farrell, Timothy W; Shield, Renée R; Tomas, Maria; Campbell, Susan E; Wetle, Terrie

2013-03-01

Given the aging U.S. population, it is imperative that medical students recognize and apply geriatrics principles. To address this need, in 2006, the Warren Alpert Medical School of Brown University integrated geriatrics content into a new medical school curriculum. Preclinical and clinical medical students submitted written reflective journals in response to prompts regarding the geriatrics content of the new medical school curriculum, including their didactic and clinical experiences. An interdisciplinary team used a structured qualitative approach to identify themes, including the recognition and application of geriatrics principles. Thirty medical student journalers submitted 405 journal entries. Themes regarding students' emerging understanding of geriatrics principles included a growing understanding of geriatrics principles, recognition of the importance of psychosocial factors and patient preferences in caring for older adults, recognition of the complexities of treating older adults and application of geriatric principles to clinical situations, and understanding of physicians' roles in managing the care of older adults. Medical student reflective journaling allows medical educators to obtain timely feedback on curricular innovations and helps illuminate the process by which medical students learn to recognize and apply core geriatrics principles. © 2013, Copyright the Authors Journal compilation © 2013, The American Geriatrics Society.

[Bioethics of principles].

Science.gov (United States)

Pérez-Soba Díez del Corral, Juan José

2008-01-01

Bioethics emerges about the tecnological problems of acting in human life. Emerges also the problem of the moral limits determination, because they seem exterior of this practice. The Bioethics of Principles, take his rationality of the teleological thinking, and the autonomism. These divergence manifest the epistemological fragility and the great difficulty of hmoralñ thinking. This is evident in the determination of autonomy's principle, it has not the ethical content of Kant's propose. We need a new ethic rationality with a new refelxion of new Principles whose emerges of the basic ethic experiences.

Principles of dynamics

CERN Document Server

Hill, Rodney

2013-01-01

Principles of Dynamics presents classical dynamics primarily as an exemplar of scientific theory and method. This book is divided into three major parts concerned with gravitational theory of planetary systems; general principles of the foundations of mechanics; and general motion of a rigid body. Some of the specific topics covered are Keplerian Laws of Planetary Motion; gravitational potential and potential energy; and fields of axisymmetric bodies. The principles of work and energy, fictitious body-forces, and inertial mass are also looked into. Other specific topics examined are kinematics

32 CFR 776.19 - Principles.

Science.gov (United States)

2010-07-01

... 32 National Defense 5 2010-07-01 2010-07-01 false Principles. 776.19 Section 776.19 National... Professional Conduct § 776.19 Principles. The Rules of this subpart are based on the following principles... exists, this subpart should be interpreted consistent with these general principles. (a) Covered...

The structural basis of the fluorite-related rare earth higher oxides

International Nuclear Information System (INIS)

Kang, Z.C.; Eyring, LeRoy

1996-01-01

In this paper phenomenological structural principles, and rules for their application are advanced for predicting the ideal structures of the higher oxides of the rare earths. These principles allow to establish a generic formula incorporating all known phases, guide the correct modelling of the established structures and demonstrate that structures previously proposed but proven incorrect do not follow the structural principles. They also can be used to predict the structures not yet established for known phases, including polymorphs, and provide rationalization for phases fitting the generic formula that have not yet been found. The structural principles flow naturally from the fluorite substructure characteristic of all established phases. 39 refs., 5 tabs., 16 figs

Structural, mechanical, and electronic properties of TaB2, TaB, IrB2, and IrB: First-principle calculations

International Nuclear Information System (INIS)

Zhao Wenjie; Wang Yuanxu

2009-01-01

First-principle calculations were performed to investigate the structural, elastic, and electronic properties of TaB 2 , TaB, IrB 2 , and IrB. The calculated equilibrium structural parameters, shear modulus, and Young's modulus of TaB 2 are well consistent with the available experimental data, and TaB 2 with P6/mmm space group has stronger directional bonding between ions than WB 2 , OsB 2 , IrN 2 , and PtN 2 . For TaB 2 , the hexagonal P6/mmm structure is more stable than the orthorhombic Pmmn one, while for IrB 2 the orthorhombic Pmmn structure is the most stable one. The high shear modulus of P6/mmm phase TaB 2 is mainly due to the strong covalent π-bonding of B-hexagon in the (0001) plane. Such a B-hexagon network can strongly resist against an applied [112-bar0] (0001) shear deformation. Correlation between the hardness and the elastic constants of TaB 2 was discussed. The band structure shows that P6/mmm phase TaB 2 and Pmmn phase IrB 2 are both metallic. The calculations show that both TaB and IrB are elastically stable with the hexagonal P6 3 /mmc structure. - Elastic constant c 44 of TaB 2 is calculated to be 235 GPa. This value is exceptionally high, exceeding those of WB 2 , OsB 2 , WB 4 , OsN 2 , IrN 2 , and PtN 2 .

36 CFR 219.2 - Principles.

Science.gov (United States)

2010-07-01

... 36 Parks, Forests, and Public Property 2 2010-07-01 2010-07-01 false Principles. 219.2 Section 219... Forest System Land and Resource Management Planning Purpose and Principles § 219.2 Principles. The planning regulations in this subpart are based on the following principles: (a) The first priority for...

Entropy vs. Action in the (2+1)-Dimensional Hartle-Hawking Wave Function

OpenAIRE

Carlip, Steven

1992-01-01

In most attempts to compute the Hartle-Hawking ``wave function of the universe'' in Euclidean quantum gravity, two important approximations are made: the path integral is evaluated in a saddle point approximation, and only the leading (least action) extremum is taken into account. In (2+1)-dimensional gravity with a negative cosmological constant, the second assumption is shown to lead to incorrect results: although the leading extremum gives the most important single contribution to the path...

Shape-Memory Hydrogels: Evolution of Structural Principles To Enable Shape Switching of Hydrophilic Polymer Networks.

Science.gov (United States)

Löwenberg, Candy; Balk, Maria; Wischke, Christian; Behl, Marc; Lendlein, Andreas

2017-04-18

The ability of hydrophilic chain segments in polymer networks to strongly interact with water allows the volumetric expansion of the material and formation of a hydrogel. When polymer chain segments undergo reversible hydration depending on environmental conditions, smart hydrogels can be realized, which are able to shrink/swell and thus alter their volume on demand. In contrast, implementing the capacity of hydrogels to switch their shape rather than volume demands more sophisticated chemical approaches and structural concepts. In this Account, the principles of hydrogel network design, incorporation of molecular switches, and hydrogel microstructures are summarized that enable a spatially directed actuation of hydrogels by a shape-memory effect (SME) without major volume alteration. The SME involves an elastic deformation (programming) of samples, which are temporarily fixed by reversible covalent or physical cross-links resulting in a temporary shape. The material can reverse to the original shape when these molecular switches are affected by application of a suitable stimulus. Hydrophobic shape-memory polymers (SMPs), which are established with complex functions including multiple or reversible shape-switching, may provide inspiration for the molecular architecture of shape-memory hydrogels (SMHs), but cannot be identically copied in the world of hydrophilic soft materials. For instance, fixation of the temporary shape requires cross-links to be formed also in an aqueous environment, which may not be realized, for example, by crystalline domains from the hydrophilic main chains as these may dissolve in presence of water. Accordingly, dual-shape hydrogels have evolved, where, for example, hydrophobic crystallizable side chains have been linked into hydrophilic polymer networks to act as temperature-sensitive temporary cross-links. By incorporating a second type of such side chains, triple-shape hydrogels can be realized. Considering the typically given light

Precision surveying the principles and geomatics practice

CERN Document Server

Ogundare, John Olusegun

2016-01-01

A comprehensive overview of high precision surveying, including recent developments in geomatics and their applications This book covers advanced precision surveying techniques, their proper use in engineering and geoscience projects, and their importance in the detailed analysis and evaluation of surveying projects. The early chapters review the fundamentals of precision surveying: the types of surveys; survey observations; standards and specifications; and accuracy assessments for angle, distance and position difference measurement systems. The book also covers network design and 3-D coordinating systems before discussing specialized topics such as structural and ground deformation monitoring techniques and analysis, mining surveys, tunneling surveys, and alignment surveys. Precision Surveying: The Principles and Geomatics Practice: * Covers structural and ground deformation monitoring analysis, advanced techniques in mining and tunneling surveys, and high precision alignment of engineering structures *...

Few group collapsing of covariance matrix data based on a conservation principle

International Nuclear Information System (INIS)

Hiruta, H.; Palmiotti, G.; Salvatores, M.; Arcilla, R. Jr.; Oblozinsky, P.; McKnight, R.D.

2008-01-01

A new algorithm for a rigorous collapsing of covariance data is proposed, derived, implemented, and tested. The method is based on a conservation principle that allows preserving at a broad energy group structure the uncertainty calculated in a fine group energy structure for a specific integral parameter, using as weights the associated sensitivity coefficients

A first-principle for the nervous system

OpenAIRE

Vadakkan, Kunjumon

2016-01-01

Higher brain functions such as perception and memory are first-person internal sensations whose mechanisms can have options to concurrently activate motor neurons for behavioral action. By setting up all the required constraints using available information from different levels, a theoretical examination from a first-person frame of reference led to the derivation of a first-principle of the structure-function units. These units operate in synchrony with the synaptically-connected neural circ...

First-principles study of complex material systems

Science.gov (United States)

He, Lixin

This thesis covers several topics concerning the study of complex materials systems by first-principles methods. It contains four chapters. A brief, introductory motivation of this work will be given in Chapter 1. In Chapter 2, I will give a short overview of the first-principles methods, including density-functional theory (DFT), planewave pseudopotential methods, and the Berry-phase theory of polarization in crystallines insulators. I then discuss in detail the locality and exponential decay properties of Wannier functions and of related quantities such as the density matrix, and their application in linear-scaling algorithms. In Chapter 3, I investigate the interaction of oxygen vacancies and 180° domain walls in tetragonal PbTiO3 using first-principles methods. Our calculations indicate that the oxygen vacancies have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti--O--Ti bonds, and attempts to model the results with simple continuum models are discussed. CaCu3Ti4O12 (CCTO) has attracted a lot of attention recently because it was found to have an enormous dielectric response over a very wide temperature range. In Chapter 4, I study the electronic and lattice structure, and the lattice dynamical properties, of this system. Our first-principles calculations together with experimental results point towards an extrinsic mechanism as the origin of the unusual dielectric response.

Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

Science.gov (United States)

Fartab, Dorsa S.; Kordbacheh, Amirhossein Ahmadkhan

2018-06-01

The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.

The balance principle in scientific research.

Science.gov (United States)

Hu, Liang-ping; Bao, Xiao-lei; Wang, Qi

2012-05-01

The principles of balance, randomization, control and repetition, which are closely related, constitute the four principles of scientific research. The balance principle is the kernel of the four principles which runs through the other three. However, in scientific research, the balance principle is always overlooked. If the balance principle is not well performed, the research conclusion is easy to be denied, which may lead to the failure of the whole research. Therefore, it is essential to have a good command of the balance principle in scientific research. This article stresses the definition and function of the balance principle, the strategies and detailed measures to improve balance in scientific research, and the analysis of the common mistakes involving the use of the balance principle in scientific research.

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

Science.gov (United States)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

Population health management guiding principles to stimulate collaboration and improve pharmaceutical care.

Science.gov (United States)

Steenkamer, Betty; Baan, Caroline; Putters, Kim; van Oers, Hans; Drewes, Hanneke

2018-04-09

Purpose A range of strategies to improve pharmaceutical care has been implemented by population health management (PHM) initiatives. However, which strategies generate the desired outcomes is largely unknown. The purpose of this paper is to identify guiding principles underlying collaborative strategies to improve pharmaceutical care and the contextual factors and mechanisms through which these principles operate. Design/methodology/approach The evaluation was informed by a realist methodology examining the links between PHM strategies, their outcomes and the contexts and mechanisms by which these strategies operate. Guiding principles were identified by grouping context-specific strategies with specific outcomes. Findings In total, ten guiding principles were identified: create agreement and commitment based on a long-term vision; foster cooperation and representation at the board level; use layered governance structures; create awareness at all levels; enable interpersonal links at all levels; create learning environments; organize shared responsibility; adjust financial strategies to market contexts; organize mutual gains; and align regional agreements with national policies and regulations. Contextual factors such as shared savings influenced the effectiveness of the guiding principles. Mechanisms by which these guiding principles operate were, for instance, fostering trust and creating a shared sense of the problem. Practical implications The guiding principles highlight how collaboration can be stimulated to improve pharmaceutical care while taking into account local constraints and possibilities. The interdependency of these principles necessitates effectuating them together in order to realize the best possible improvements and outcomes. Originality/value This is the first study using a realist approach to understand the guiding principles underlying collaboration to improve pharmaceutical care.

Effects of intrinsic defects on the electronic structure and magnetic properties of CoFe{sub 2}O{sub 4}: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Huang, Y.L.; Fan, W.B. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Hou, Y.H., E-mail: hyhhyl@163.com [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Guo, K.X. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Ouyang, Y.F. [Department of Physics, Guangxi University, Nanning 530004 (China); Liu, Z.W. [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China)

2017-05-01

The cobalt ferrite (CoFe{sub 2}O{sub 4}) with spinel structure has achieved a great interest as a very important magnetic material which has covered a wide range of applications. The formation condition and energy of possible intrinsic point defects have been investigated by the first-principles calculations, and the effects of the intrinsic point defects on the electronic and magnetic properties of CoFe{sub 2}O{sub 4} have been analyzed. It is found that the growth conditions have a great effect on the formation energy of intrinsic point defects, and each point defect with its fully ionized state is the most stable for the intrinsic point defects with various charge states. In an oxygen rich environment, the cation vacancies are easy to form shallow acceptors, which is conducive to the strength of the p-type conductivity. While in the metal rich environment, the oxygen vacancies tend to form donors which lead to the n-type conductivity. There exists extra levels in the band gap when point defects are present, resulting in a reduction of the band gap. The net magnetic moment depends highly on the defects. - Highlights: • The intrinsic defects in CoFe{sub 2}O{sub 4} were investigated by first-principles calculation. • The effects of intrinsic defects on the electronic structures and magnetic properties of CoFe{sub 2}O{sub 4} were analyzed.

Achieving Energy Efficiency in Accordance with Bioclimatic Architecture Principles

Science.gov (United States)

Bajcinovci, Bujar; Jerliu, Florina

2016-12-01

By using our natural resources, and through inefficient use of energy, we produce much waste that can be recycled as a useful resource, which further contributes to climate change. This study aims to address energy effective bioclimatic architecture principles, by which we can achieve a potential energy savings, estimated at thirty-three per cent, mainly through environmentally affordable reconstruction, resulting in low negative impact on the environment. The study presented in this paper investigated the Ulpiana neighbourhood of Prishtina City, focusing on urban design challenges, energy efficiency and air pollution issues. The research methods consist of empirical observations through the urban spatial area using a comparative method, in order to receive clearer data and information research is conducted within Ulpiana's urban blocks, shapes of architectural structures, with the objective focusing on bioclimatic features in terms of the morphology and microclimate of Ulpiana. Energy supply plays a key role in the economic development of any country, hence, bioclimatic design principles for sustainable architecture and energy efficiency, present an evolutive integrated strategy for achieving efficiency and healthier conditions for Kosovar communities. Conceptual findings indicate that with the integrated design strategy: energy efficiency, and passive bioclimatic principles will result in a bond of complex interrelation between nature, architecture, and community. The aim of this study is to promote structured organized actions to be taken in Prishtina, and Kosovo, which will result in improved energy efficiency in all sectors, and particularly in the residential housing sector.

Achieving Energy Efficiency in Accordance with Bioclimatic Architecture Principles

Directory of Open Access Journals (Sweden)

Bajcinovci Bujar

2016-12-01

Full Text Available By using our natural resources, and through inefficient use of energy, we produce much waste that can be recycled as a useful resource, which further contributes to climate change. This study aims to address energy effective bioclimatic architecture principles, by which we can achieve a potential energy savings, estimated at thirty-three per cent, mainly through environmentally affordable reconstruction, resulting in low negative impact on the environment. The study presented in this paper investigated the Ulpiana neighbourhood of Prishtina City, focusing on urban design challenges, energy efficiency and air pollution issues. The research methods consist of empirical observations through the urban spatial area using a comparative method, in order to receive clearer data and information research is conducted within Ulpiana’s urban blocks, shapes of architectural structures, with the objective focusing on bioclimatic features in terms of the morphology and microclimate of Ulpiana. Energy supply plays a key role in the economic development of any country, hence, bioclimatic design principles for sustainable architecture and energy efficiency, present an evolutive integrated strategy for achieving efficiency and healthier conditions for Kosovar communities. Conceptual findings indicate that with the integrated design strategy: energy efficiency, and passive bioclimatic principles will result in a bond of complex interrelation between nature, architecture, and community. The aim of this study is to promote structured organized actions to be taken in Prishtina, and Kosovo, which will result in improved energy efficiency in all sectors, and particularly in the residential housing sector.

Variational principles in physics

CERN Document Server

Basdevant, Jean-Louis

2007-01-01

Optimization under constraints is an essential part of everyday life. Indeed, we routinely solve problems by striking a balance between contradictory interests, individual desires and material contingencies. This notion of equilibrium was dear to thinkers of the enlightenment, as illustrated by Montesquieu’s famous formulation: "In all magistracies, the greatness of the power must be compensated by the brevity of the duration." Astonishingly, natural laws are guided by a similar principle. Variational principles have proven to be surprisingly fertile. For example, Fermat used variational methods to demonstrate that light follows the fastest route from one point to another, an idea which came to be known as Fermat’s principle, a cornerstone of geometrical optics. Variational Principles in Physics explains variational principles and charts their use throughout modern physics. The heart of the book is devoted to the analytical mechanics of Lagrange and Hamilton, the basic tools of any physicist. Prof. Basdev...

Variational principles for the static electric and magnetic polarizabilities of anisotropic media with perfect electric conductor inclusions

International Nuclear Information System (INIS)

Sjoeberg, Daniel

2009-01-01

We present four variational principles for the electric and magnetic polarizabilities for a structure consisting of anisotropic media with perfect electric conductor (PEC) inclusions. From these principles, we derive monotonicity results and upper and lower bounds on the electric and magnetic polarizabilities. When computing the polarizabilities numerically, the bounds can be used as error bounds. The variational principles demonstrate important differences between electrostatics and magnetostatics when PEC bodies are present.

STRUCTURE FORMATION PRINCIPLES OF INTERFERENCE BEAM SPLITTERS

Directory of Open Access Journals (Sweden)

L. A. Gubanova

2012-01-01

Full Text Available The methodology of interference beam splitters construction, formed by symmetric cells of dielectric layers is considered. The methodology of short-wave and long-wave interference beam splitters formation is given. The impact analysis of symmetric cells number and their structure on output parameters is considered.

First-principles study of lattice dynamics, structural phase transition, and thermodynamic properties of barium titanate

Energy Technology Data Exchange (ETDEWEB)

Zhang, Huai-Yong; Zhao, Ying-Qin; Lu, Qing [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Zeng, Zhao-Yi [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education

2016-11-01

Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO{sub 3}) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO{sub 3} and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO{sub 3} among four phases and the thermodynamic properties of BaTiO{sub 3} in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral → orthorhombic → tetragonal → cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient α{sub V}, heat capacity C{sub V}, Grueneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO{sub 3} are estimated from 0 K to 200 K.

On the late phase of relaxation of two-dimensional fluids: turbulence of unitons

International Nuclear Information System (INIS)

Spineanu, F; Vlad, M

2017-01-01

The two-dimensional ideal fluid and the plasma confined by a strong magnetic field exhibit an intrinsic tendency to organization due to the inverse spectral cascade. In the asymptotic states reached at relaxation the turbulence has vanished and there are only coherent vortical structures. We are interested in the regime that precedes these ordered flow patterns, in which there still is turbulence and imperfect but robust structures have emerged. To develop an analytical description we propose to start from the stationary coherent states and (in the direction opposite to relaxation) explore the space of configurations before the extremum of the functional that defines the structures has been reached. We find necessary to assemble different but related models: point-like vortices, its field theoretical formulation as interacting matter and gauge fields, chiral model and surfaces with constant mean curvature. These models are connected by the similar ability to described randomly interacting coherent structures. They derive exactly the same equation for the asymptotic state (sinh-Poisson equation, confirmed by numerical calculation of fluid flows). The chiral model, to which one can arrive from self-duality equation of the field theoretical model for fluid and from constant mean curvature surface equations, appears to be the suitable analytical framework. Its solutions, the unitons, aquire dynamics when the system is not at the extremum of the action. In the present work we provide arguments that the underlying common nature of these models can be used to develop an approach to fluid and plasma states of turbulence interacting with structures. (paper)

Principles of disaster management lesson. 12: structuring organizations.

Science.gov (United States)

Cuny, F C

2001-01-01

This lesson discusses various structures for organizations that have functional roles in disaster responses, relief, and/or management activities. It distinguishes between pyramidal and matrix structures, and notes the advantages and disadvantages of each in relation to disasters. Span of control issues are dissected including the impact of the "P" factor on the performance of disaster managers and workers including its relationship to the coordination and control function. The development of a Table of Organization and how it relates to departmentalization within an organization also is provided.

Engageability: a new sub-principle of the learnability principle in human-computer interaction

Directory of Open Access Journals (Sweden)

B Chimbo

2011-12-01

Full Text Available The learnability principle relates to improving the usability of software, as well as users’ performance and productivity. A gap has been identified as the current definition of the principle does not distinguish between users of different ages. To determine the extent of the gap, this article compares the ways in which two user groups, adults and children, learn how to use an unfamiliar software application. In doing this, we bring together the research areas of human-computer interaction (HCI, adult and child learning, learning theories and strategies, usability evaluation and interaction design. A literature survey conducted on learnability and learning processes considered the meaning of learnability of software applications across generations. In an empirical investigation, users aged from 9 to 12 and from 35 to 50 were observed in a usability laboratory while learning to use educational software applications. Insights that emerged from data analysis showed different tactics and approaches that children and adults use when learning unfamiliar software. Eye tracking data was also recorded. Findings indicated that subtle re- interpretation of the learnability principle and its associated sub-principles was required. An additional sub-principle, namely engageability was proposed to incorporate aspects of learnability that are not covered by the existing sub-principles. Our re-interpretation of the learnability principle and the resulting design recommendations should help designers to fulfill the varying needs of different-aged users, and improve the learnability of their designs. Keywords: Child computer interaction, Design principles, Eye tracking, Generational differences, human-computer interaction, Learning theories, Learnability, Engageability, Software applications, Uasability Disciplines: Human-Computer Interaction (HCI Studies, Computer science, Observational Studies

First-principles molecular dynamics for metals

International Nuclear Information System (INIS)

Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

1989-01-01

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

Ambiguity as an Essential Aesthetic Principle in Musical Listening

DEFF Research Database (Denmark)

Bonde, Anders

2006-01-01

as a superficial feature. In the compositional structure, there are several indications of connection and development which can be explored. Hence a ‘continuity-after-all’ comprehension has been an important principle guiding most commentators, from Edward Cone’s threefold conception of ‘stratification...... in the immediate listening and a sense of coherence in the subsequent musical reflection....

Structural stability and electronic structure of YCu ductile ...

African Journals Online (AJOL)

We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

Designing HR Organizational Structures in terms of the HR Business Partner Model Principles from the Perspective of Czech Organizations

Directory of Open Access Journals (Sweden)

Marek Stříteský

2014-03-01

Full Text Available This paper describes new trends related to the concepts contained in HR organizational structures within Czech organizations. In addition, it describes the specifics of the roles played by HR in those organizations which have transformed their HR departments in terms of the principles of the HR Business Partner Model, both in theory based on available resources, and at the practical level based on the results of primary examination. The goal of this paper is to present the key perceptions of the changes made in the HR structure within the organizations, as well as the impact of these changes on the effectiveness of the HR departments concerned. Another goal of the paper is to summarize the responsibilities of the newly created position known as the HR Business Partner in these organizations as well as the demands placed upon the personnel employed in the HR Business Partner role. The paper offers conclusions based on the results of both quantitative and qualitative surveys. It also contains a case study of one organization which has one of the best transformed HR departments, and whose services are classified, by internal clients, as being of high quality.

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

Science.gov (United States)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

NATURAL-SCIENCE EDUCATION: SCIENTIFIC AND RELIGIOUS KNOWLEDGE CORRELATION IN THE VIEW OF A SYMMETRY PRINCIPLE. PART I. THE CONTENT OF A SYMMETRY PRINCIPLE

Directory of Open Access Journals (Sweden)

Vitaly L. Gapontsev

2015-01-01

Full Text Available The aim of the investigation is to disclose the content of a symmetry principle; to show system hierarchy of its forms, developed in the course of evolution of scientific knowledge, a society and development of individual consciousness of the person. Methods. Based on the analysis of existing scientific sources, comparison, synthesis and generalisation of its content, the role of symmetry was found out in the course of historical formation of scientific disciplines, arrangement of an empirical set of the facts and its subsequent registration in the form of strict deductive systems. Results. It is proved that the concept «a symmetry principle» (V. I. Vernadsky was the first to coin this concept into the circulation objectifies now the highest level of scientific knowledge. Following E. Vigner’s works, it is said that set of forms of symmetry determines structure of scientific knowledge. On the one hand, these forms have got a deep empirical basis and a close connection with figurative perception of the validity; on the other – they have strict mathematical definitions and generate particular principles of symmetry of Mathematics and Physics based on axiomatic constructions of exact disciplines. Stages of formation and development of a number of scientific disciplines such as Mathematics, Physics, Chemistry and Biology are compared; the peculiarities and common features of its evolution are designated. Invariants and corresponding symmetries in formation of individual consciousness of the person are allocated. Scientific novelty. Developing V. I. Vernadsky’s idea, as he used only the short characteristic of a general scientific principle of symmetry, the authors of the present study consider symmetry forms in various branches of knowledge as particular displays of the given principle. Based on the principle of symmetry as a set of symmetry forms, this principle allows the authors to take a fresh look at the decision of methodological

The action principle for a system of differential equations

International Nuclear Information System (INIS)

Gitman, D M; Kupriyanov, V G

2007-01-01

We consider the problem of constructing an action functional for physical systems whose classical equations of motion cannot be directly identified with Euler-Lagrange equations for an action principle. Two ways of constructing the action principle are presented. From simple consideration, we derive the necessary and sufficient conditions for the existence of a multiplier matrix which can endow a prescribed set of second-order differential equations with the structure of the Euler-Lagrange equations. An explicit form of the action is constructed if such a multiplier exists. If a given set of differential equations cannot be derived from an action principle, one can reformulate such a set in an equivalent first-order form which can always be treated as the Euler-Lagrange equations of a certain action. We construct such an action explicitly. There exists an ambiguity (not reduced to a total time derivative) in associating a Lagrange function with a given set of equations. We present a complete description of this ambiguity. The general procedure is illustrated by several examples

The action principle for a system of differential equations

Energy Technology Data Exchange (ETDEWEB)

Gitman, D M [Instituto de FIsica, Universidade de Sao Paulo (Brazil); Kupriyanov, V G [Instituto de FIsica, Universidade de Sao Paulo (Brazil)

2007-08-17

We consider the problem of constructing an action functional for physical systems whose classical equations of motion cannot be directly identified with Euler-Lagrange equations for an action principle. Two ways of constructing the action principle are presented. From simple consideration, we derive the necessary and sufficient conditions for the existence of a multiplier matrix which can endow a prescribed set of second-order differential equations with the structure of the Euler-Lagrange equations. An explicit form of the action is constructed if such a multiplier exists. If a given set of differential equations cannot be derived from an action principle, one can reformulate such a set in an equivalent first-order form which can always be treated as the Euler-Lagrange equations of a certain action. We construct such an action explicitly. There exists an ambiguity (not reduced to a total time derivative) in associating a Lagrange function with a given set of equations. We present a complete description of this ambiguity. The general procedure is illustrated by several examples.

Introductory remote sensing principles and concepts principles and concepts

CERN Document Server

Gibson, Paul

2013-01-01

Introduction to Remote Sensing Principles and Concepts provides a comprehensive student introduction to both the theory and application of remote sensing. This textbook* introduces the field of remote sensing and traces its historical development and evolution* presents detailed explanations of core remote sensing principles and concepts providing the theory required for a clear understanding of remotely sensed images.* describes important remote sensing platforms - including Landsat, SPOT and NOAA * examines and illustrates many of the applications of remotely sensed images in various fields.

A survey of variational principles

International Nuclear Information System (INIS)

Lewins, J.D.

1993-01-01

In this article survey of variational principles has been given. Variational principles play a significant role in mathematical theory with emphasis on the physical aspects. There are two principals used i.e. to represent the equation of the system in a succinct way and to enable a particular computation in the system to be carried out with greater accuracy. The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basic finite element methods on variational principles. (A.B.)

Mach's principle and rotating universes

International Nuclear Information System (INIS)

King, D.H.

1990-01-01

It is shown that the Bianchi 9 model universe satisfies the Mach principle. These closed rotating universes were previously thought to be counter-examples to the principle. The Mach principle is satisfied because the angular momentum of the rotating matter is compensated by the effective angular momentum of gravitational waves. A new formulation of the Mach principle is given that is based on the field theory interpretation of general relativity. Every closed universe with 3-sphere topology is shown to satisfy this formulation of the Mach principle. It is shown that the total angular momentum of the matter and gravitational waves in a closed 3-sphere topology universe is zero

Scattered Radiation Emission Imaging: Principles and Applications

Directory of Open Access Journals (Sweden)

M. K. Nguyen

2011-01-01

Full Text Available Imaging processes built on the Compton scattering effect have been under continuing investigation since it was first suggested in the 50s. However, despite many innovative contributions, there are still formidable theoretical and technical challenges to overcome. In this paper, we review the state-of-the-art principles of the so-called scattered radiation emission imaging. Basically, it consists of using the cleverly collected scattered radiation from a radiating object to reconstruct its inner structure. Image formation is based on the mathematical concept of compounded conical projection. It entails a Radon transform defined on circular cone surfaces in order to express the scattered radiation flux density on a detecting pixel. We discuss in particular invertible cases of such conical Radon transforms which form a mathematical basis for image reconstruction methods. Numerical simulations performed in two and three space dimensions speak in favor of the viability of this imaging principle and its potential applications in various fields.

Momentum Maps and Stochastic Clebsch Action Principles

Science.gov (United States)

Cruzeiro, Ana Bela; Holm, Darryl D.; Ratiu, Tudor S.

2018-01-01

We derive stochastic differential equations whose solutions follow the flow of a stochastic nonlinear Lie algebra operation on a configuration manifold. For this purpose, we develop a stochastic Clebsch action principle, in which the noise couples to the phase space variables through a momentum map. This special coupling simplifies the structure of the resulting stochastic Hamilton equations for the momentum map. In particular, these stochastic Hamilton equations collectivize for Hamiltonians that depend only on the momentum map variable. The Stratonovich equations are derived from the Clebsch variational principle and then converted into Itô form. In comparing the Stratonovich and Itô forms of the stochastic dynamical equations governing the components of the momentum map, we find that the Itô contraction term turns out to be a double Poisson bracket. Finally, we present the stochastic Hamiltonian formulation of the collectivized momentum map dynamics and derive the corresponding Kolmogorov forward and backward equations.

First principles calculation of material properties of group IV elements and III-V compounds

Science.gov (United States)

Malone, Brad Dean

This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows: • Chapter 1 contains some of the conceptual foundations used in the present work. These involve the major approximations which allow us to approach the problem of systems with huge numbers of interacting electrons and atomic cores. • Then, in Chapter 2, we discuss one of the major limitations to the DFT formalism introduced in Chapter 1, namely its inability to predict the quasiparticle spectra of materials and in particular the band gap of a semiconductor. We introduce a Green's function approach to the electron self-energy Sigma known as the GW approximation and use it to compute the quasiparticle band structures of a number of group IV and III-V semiconductors. • In Chapter 3 we present a first-principles study of a number of high-pressure metastable phases of Si with tetrahedral bonding. The phases studied include all experimentally determined phases that result from decompression from the metallic beta-Sn phase, specifically the BC8 (Si-III), hexagonal diamond (Si-IV), and R8 (Si-XII). In addition to these, we also study the hypothetical ST12 structure found upon decompression from beta-Sn in germanium. • Our attention is then turned to the first principles calculations of optical properties in Chapter 4. The Bethe-Salpeter equation is then solved to obtain the optical spectrum of this material including electron-hole interactions. The calculated optical spectrum is compared with experimental data for other forms of silicon commonly used in photovoltaic devices, namely the cubic, polycrystalline, and amorphous forms. • In Chapter 5 we present

A first-principles study of short range order in Cu-Zn

International Nuclear Information System (INIS)

Slutter, M.; Turchi, P.E.A.; Johnson, D.D.; Nicholson, D.M.; Stocks, G.M.; Pinski, F.J.

1990-01-01

Recently, measurements of short-range order (SRO) diffuse neutron scattering intensity have been performed on quenched Cu-Zn alloys with 22.4 to 31.1 atomic percent (a/o) Zn, and pair interactions were obtained by inverse Monte Carlo simulation. These results are compared to SRO intensities and effective pair interactions obtained from first-principles electronic structure calculations. The theoretical SRO intensities were calculated with the cluster variation method (CVM) in the tetrahedron-octahedron approximation with first-principles pain interactions as input. More generally, phase stability in the Cu-Zn alloy system is discussed, using ab-initio energetic properties

Forecast of Piezoelectric Properties of Crystalline Materials from First Principles Calculation

International Nuclear Information System (INIS)

Zheng Yanqing; Shi Erwei; Chen Jianjun; Zhang Tao; Song Lixin

2006-01-01

In this paper, forecast of piezoelectric tensors are presented. Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure are treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principles calculation opens a door to the search and design of new piezoelectric material. Further application of first principles calculation to forecast the whole piezoelectric properties are also discussed

Fundamental Safety Principles

International Nuclear Information System (INIS)

Abdelmalik, W.E.Y.

2011-01-01

This work presents a summary of the IAEA Safety Standards Series publication No. SF-1 entitled F UDAMENTAL Safety PRINCIPLES p ublished on 2006. This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purposes. Safety measures and security measures have in common the aim of protecting human life and health and the environment. These safety principles are: 1) Responsibility for safety, 2) Role of the government, 3) Leadership and management for safety, 4) Justification of facilities and activities, 5) Optimization of protection, 6) Limitation of risks to individuals, 7) Protection of present and future generations, 8) Prevention of accidents, 9)Emergency preparedness and response and 10) Protective action to reduce existing or unregulated radiation risks. The safety principles concern the security of facilities and activities to the extent that they apply to measures that contribute to both safety and security. Safety measures and security measures must be designed and implemented in an integrated manner so that security measures do not compromise safety and safety measures do not compromise security.

The base rate principle and the fairness principle in social judgment.

Science.gov (United States)

Cao, Jack; Banaji, Mahzarin R

2016-07-05

Meet Jonathan and Elizabeth. One person is a doctor and the other is a nurse. Who is the doctor? When nothing else is known, the base rate principle favors Jonathan to be the doctor and the fairness principle favors both individuals equally. However, when individuating facts reveal who is actually the doctor, base rates and fairness become irrelevant, as the facts make the correct answer clear. In three experiments, explicit and implicit beliefs were measured before and after individuating facts were learned. These facts were either stereotypic (e.g., Jonathan is the doctor, Elizabeth is the nurse) or counterstereotypic (e.g., Elizabeth is the doctor, Jonathan is the nurse). Results showed that before individuating facts were learned, explicit beliefs followed the fairness principle, whereas implicit beliefs followed the base rate principle. After individuating facts were learned, explicit beliefs correctly aligned with stereotypic and counterstereotypic facts. Implicit beliefs, however, were immune to counterstereotypic facts and continued to follow the base rate principle. Having established the robustness and generality of these results, a fourth experiment verified that gender stereotypes played a causal role: when both individuals were male, explicit and implicit beliefs alike correctly converged with individuating facts. Taken together, these experiments demonstrate that explicit beliefs uphold fairness and incorporate obvious and relevant facts, but implicit beliefs uphold base rates and appear relatively impervious to counterstereotypic facts.

Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

DEFF Research Database (Denmark)

Bakkedal, Morten B.; Shang, Shu- Li; Liu, Zi-Kui

2016-01-01

A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite...

The four variational principles of mechanics

International Nuclear Information System (INIS)

Gray, C.G.; Karl, G.; Novikov, V.A.

1996-01-01

We argue that there are four basic forms of the variational principles of mechanics: Hamilton close-quote s least action principle (HP), the generalized Maupertuis principle (MP), and their two reciprocal principles, RHP and RMP. This set is invariant under reciprocity and Legendre transformations. One of these forms (HP) is in the literature: only special cases of the other three are known. The generalized MP has a weaker constraint compared to the traditional formulation, only the mean energy bar E is kept fixed between virtual paths. This reformulation of MP alleviates several weaknesses of the old version. The reciprocal Maupertuis principle (RMP) is the classical limit of Schroedinger close-quote s variational principle of quantum mechanics, and this connection emphasizes the importance of the reciprocity transformation for variational principles. Two unconstrained formulations (UHP and UMP) of these four principles are also proposed, with completely specified Lagrange multipliers Percival close-quote s variational principle for invariant tori and variational principles for scattering orbits are derived from the RMP. The RMP is very convenient for approximate variational solutions to problems in mechanics using Ritz type methods Examples are provided. Copyright copyright 1996 Academic Press, Inc

Variational principles

CERN Document Server

Moiseiwitsch, B L

2004-01-01

This graduate-level text's primary objective is to demonstrate the expression of the equations of the various branches of mathematical physics in the succinct and elegant form of variational principles (and thereby illuminate their interrelationship). Its related intentions are to show how variational principles may be employed to determine the discrete eigenvalues for stationary state problems and to illustrate how to find the values of quantities (such as the phase shifts) that arise in the theory of scattering. Chapter-by-chapter treatment consists of analytical dynamics; optics, wave mecha

Experimental evaluation of noise spectral density to investigate structure defects and electrical behavior of solar cells

International Nuclear Information System (INIS)

Ashur, S. M.

2007-01-01

In this work current voltage characteristics and voltage spectral density, in both forward and reverse bias operations were evaluated for a group of mono- crystalline silicon solar cells. The cells were tested for the sake of device quality evaluation and identification of failure modes and mechanisms. Experimental results showed transport characteristics with varying slopes. In addition, electrical noise density versus frequency response, for the constant voltage mode, showed an extremum of noise voltage spectral density at zero D.C. frequency. It decreased with increasing frequency and revealed spikes of the noise voltage density at certain frequencies. (author)

The ionic structure of liquid sodium obtained by numerical simulation from 'first principles' and ab initio 'norm-conserving' pseudopotentials

International Nuclear Information System (INIS)

Harchaoui, N; Hellal, S; Grosdidier, B; Gasser, J G

2008-01-01

The physical properties of disordered matter depend on the 'atomic structure' i.e. the arrangement of the atoms. This arrangement is described by the structure factor S (q) in reciprocal space and by the pair correlation function g(r) in real space. The structure factor is obtained experimentally while the numerical simulation enables us to obtain the pair correlation function. Liquid sodium is one of the elements the most studied and one can wonder about new scientific contribution appropriateness. The majority of theoretical calculations are compared with the experiment of Waseda. However two other posterior measurements have been published and give different results, in particular with regard to the height of the first peak of the structure factor. Three models of pseudopotential are considered to describe the electron-ion interaction. The first is a local pseudopotential with the alternative known as 'individual' of the model suggested by Fiolhais et al. The second model considered is that of Bachelet et al. This one, ab-initio and 'norm conserving', is non local. The last model is that proposed by Shaw known as 'first principles' and 'energy dependent'. Various static dielectric functions characteristic of the effects of exchange and correlation have been used and developed by Hellal et al. We calculated the form factors (pseudopotential in reciprocal space) and deduce the normalized energy-wave-number characteristic F N (q), the interatomic pair potential V eff (r), then the pair correlation function g(r) by molecular dynamics. The structure factor S(q) is obtained by Fourier transform and is compared with the experiment. Our calculations with the Bachelet and Shaw pseudopotentials are close to the last experiments of Greenfield et al. and of Huijben et al. Our results are discussed

Stability, electronic structures, and mechanical properties of Fe–Mn–Al system from first-principles calculations

International Nuclear Information System (INIS)

Liu Ya-Hui; Chong Xiao-Yu; Jiang Ye-Hua; Feng Jing

2017-01-01

The stability, electronic structures, and mechanical properties of the Fe–Mn–Al system were determined by first-principles calculations. The formation enthalpy and cohesive energy of these Fe–Mn–Al alloys are negative and show that the alloys are thermodynamically stable. Fe 3 Al, with the lowest formation enthalpy, is the most stable compound in the Fe–Mn–Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe– Mn–Al alloys were analyzed. The bonding characteristics of these Fe–Mn–Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt–Reuss–Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe 2.5 Mn 0.5 Al has the highest bulk modulus, 234.5 GPa. Fe 1.5 Mn 1.5 Al has the highest shear modulus and Young’s modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe–Mn–Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young’s modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe–Mn–Al alloys were explored. (paper)

The precautionary principle: is it safe.

Science.gov (United States)

Gignon, Maxime; Ganry, Olivier; Jardé, Olivier; Manaouil, Cécile

2013-06-01

The precautionary principle is generally acknowledged to be a powerful tool for protecting health but it was originally invoked by policy makers for dealing with environmental issues. In the 1990s, the principle was incorporated into many legislative and regulatory texts in international law. One can consider that the precautionary principle has turned into "precautionism" necessary to prove to the people, taking account of risk in decisions. There is now a risk that these abuses will deprive the principle of its meaning and value. When pushed to its limits, the precautionary principle can even be dangerous when applied to the healthcare field. This is why a critical analysis of the principle is necessary. Through the literature, it sometimes seems to deviate somehow from the essence of the precautionary principle as it is commonly used in relation to health. We believe that educational work is necessary to familiarize professionals, policy makers and public opinion of the precautionary principle and avoid confusion. We propose a critical analysis of the use and misuse of the precautionary principle.

Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

International Nuclear Information System (INIS)

Arul Mary, J.; Judith Vijaya, J.; Bououdina, M.; John Kennedy, L.; Daie, J.H.; Song, Y.

2015-01-01

We report on the synthesis of ((Zn 1−2x Ce x Fe x ) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O Zn ), interstitial zinc (Zn i ), interstitial oxygen (O i ) and zinc vacancy (V Zn ). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO

The Antidiscrimination Principle and the Determination of Disadvantage

Directory of Open Access Journals (Sweden)

MARÍA JOSÉ AÑÓN

2014-06-01

Full Text Available This paper examines some of the limits of antidiscrimination law in its present form, focusing on the major trends that underlie it from the perspective of legislation and case law. It reflects on the traditional principles of interpretation and the impediments to incorporating standards offering both justification and explanation in the test of equality; standards that might detect the patterns or social structures of discrimination and identify individuals with greater accuracy. To this end, it proposes to further develop the debate on indirect discrimination and material equality through additional interpretative criteria that originate in categories such as structural discrimination and the intersectionality of discrimination.

Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

Science.gov (United States)

Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

2018-04-09

First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

The principle of general tovariance

NARCIS (Netherlands)

Heunen, C.; Landsman, N.P.; Spitters, B.A.W.; Loja Fernandes, R.; Picken, R.

2008-01-01

We tentatively propose two guiding principles for the construction of theories of physics, which should be satisfied by a possible future theory of quantum gravity. These principles are inspired by those that led Einstein to his theory of general relativity, viz. his principle of general covariance

Fundamental Principle for Quantum Theory

OpenAIRE

Khrennikov, Andrei

2002-01-01

We propose the principle, the law of statistical balance for basic physical observables, which specifies quantum statistical theory among all other statistical theories of measurements. It seems that this principle might play in quantum theory the role that is similar to the role of Einstein's relativity principle.

48 CFR 49.113 - Cost principles.

Science.gov (United States)

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Cost principles. 49.113 Section 49.113 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION CONTRACT MANAGEMENT TERMINATION OF CONTRACTS General Principles 49.113 Cost principles. The cost principles and procedures in the...

Requirements and principles for the implementation and construction of large-scale geographic information systems

Science.gov (United States)

Smith, Terence R.; Menon, Sudhakar; Star, Jeffrey L.; Estes, John E.

1987-01-01

This paper provides a brief survey of the history, structure and functions of 'traditional' geographic information systems (GIS), and then suggests a set of requirements that large-scale GIS should satisfy, together with a set of principles for their satisfaction. These principles, which include the systematic application of techniques from several subfields of computer science to the design and implementation of GIS and the integration of techniques from computer vision and image processing into standard GIS technology, are discussed in some detail. In particular, the paper provides a detailed discussion of questions relating to appropriate data models, data structures and computational procedures for the efficient storage, retrieval and analysis of spatially-indexed data.

The anthropic principle

International Nuclear Information System (INIS)

Carr, B.J.

1982-01-01

The anthropic principle (the conjecture that certain features of the world are determined by the existence of Man) is discussed with the listing of the objections, and is stated that nearly all the constants of nature may be determined by the anthropic principle which does not give exact values for the constants but only their orders of magnitude. (J.T.)

Biomechanics principles and practices

CERN Document Server

Peterson, Donald R

2014-01-01

Presents Current Principles and ApplicationsBiomedical engineering is considered to be the most expansive of all the engineering sciences. Its function involves the direct combination of core engineering sciences as well as knowledge of nonengineering disciplines such as biology and medicine. Drawing on material from the biomechanics section of The Biomedical Engineering Handbook, Fourth Edition and utilizing the expert knowledge of respected published scientists in the application and research of biomechanics, Biomechanics: Principles and Practices discusses the latest principles and applicat

Phases of Ca from first principles

International Nuclear Information System (INIS)

Qiu, S L; Marcus, P M

2009-01-01

Structures and properties of many of the phases of Ca under pressure are calculated from first principles by a systematic procedure that minimizes total energy E with respect to structure under the constraint of constant volume V. The minima of E are followed on successive sweeps of lattice parameters for 11 of 14 Bravais symmetries for one-atom-per-cell structures. The structures include the four orthorhombic phases. Also included are the hexagonal close-packed and cubic diamond phases with two atoms per primitive cell. No uniquely orthorhombic phases are found; all one-atom orthorhombic phases over a mega-bar pressure range are identical to higher-symmetry phases. The simple cubic phase is shown to be stable where it is the ground state. The number of distinct one-atom phases reduces to five plus the two two-atom phases. For each of these phases the Gibbs free energy at pressure p, G(p), is calculated for a non-vibrating lattice; the functions G(p) give the ground state at each p, the relative stabilities of all phases and the thermodynamic phase transition pressures for all phase transitions over a several-megabar range.

PRINCIPLES OF CONTENT FORMATION EDUCATIONAL ELECTRONIC RESOURCE

Directory of Open Access Journals (Sweden)

О Ю Заславская

2017-12-01

Full Text Available The article considers modern possibilities of information and communication technologies for the design of electronic educational resources. The conceptual basis of the open educational multimedia system is based on the modular architecture of the electronic educational resource. The content of the electronic training module can be implemented in several versions of the modules: obtaining information, practical exercises, control. The regularities in the teaching process in modern pedagogical theory are considered: general and specific, and the principles for the formation of the content of instruction at different levels are defined, based on the formulated regularities. On the basis of the analysis, the principles of the formation of the electronic educational resource are determined, taking into account the general and didactic patterns of teaching.As principles of the formation of educational material for obtaining information for the electronic educational resource, the article considers: the principle of methodological orientation, the principle of general scientific orientation, the principle of systemic nature, the principle of fundamentalization, the principle of accounting intersubject communications, the principle of minimization. The principles of the formation of the electronic training module of practical studies in the article include: the principle of systematic and dose based consistency, the principle of rational use of study time, the principle of accessibility. The principles of the formation of the module for monitoring the electronic educational resource can be: the principle of the operationalization of goals, the principle of unified identification diagnosis.

Aboriginal and Torres Strait Islander community governance of health research: Turning principles into practice.

Science.gov (United States)

Gwynn, Josephine; Lock, Mark; Turner, Nicole; Dennison, Ray; Coleman, Clare; Kelly, Brian; Wiggers, John

2015-08-01

Gaps exist in researchers' understanding of the 'practice' of community governance in relation to research with Aboriginal and Torres Strait Islander peoples. We examine Aboriginal community governance of two rural NSW research projects by applying principles-based criteria from two independent sources. One research project possessed a strong Aboriginal community governance structure and evaluated a 2-year healthy lifestyle program for children; the other was a 5-year cohort study examining factors influencing the mental health and well-being of participants. The National Health and Medical Research Council of Australia's 'Values and ethics: guidelines for ethical conduct in Aboriginal and Torres Strait Islander research' and 'Ten principles relevant to health research among Indigenous Australian populations' described by experts in the field. Adopt community-based participatory research constructs. Develop clear governance structures and procedures at the beginning of the study and allow sufficient time for their establishment. Capacity-building must be a key component of the research. Ensure sufficient resources to enable community engagement, conduct of research governance procedures, capacity-building and results dissemination. The implementation of governance structures and procedures ensures research addresses the priorities of the participating Aboriginal and Torres Strait Islander communities, minimises risks and improves outcomes for the communities. Principles-based Aboriginal and Torres Strait Islander community governance of research is very achievable. Next steps include developing a comprehensive evidence base for appropriate governance structures and procedures, and consolidating a suite of practical guides for structuring clear governance in health research. © 2015 National Rural Health Alliance Inc.

Quantum principles in field interactions

International Nuclear Information System (INIS)

Shirkov, D.V.

1986-01-01

The concept of quantum principle is intruduced as a principle whosee formulation is based on specific quantum ideas and notions. We consider three such principles, viz. those of quantizability, local gauge symmetry, and supersymmetry, and their role in the development of the quantum field theory (QFT). Concerning the first of these, we analyze the formal aspects and physical contents of the renormalization procedure in QFT and its relation to ultraviolet divergences and the renorm group. The quantizability principle is formulated as an existence condition of a self-consistent quantum version with a given mechanism of the field interaction. It is shown that the consecutive (from a historial point of view) use of these quantum principles puts still larger limitations on possible forms of field interactions

Coding conventions and principles for a National Land-Change Modeling Framework

Science.gov (United States)

Donato, David I.

2017-07-14

This report establishes specific rules for writing computer source code for use with the National Land-Change Modeling Framework (NLCMF). These specific rules consist of conventions and principles for writing code primarily in the C and C++ programming languages. Collectively, these coding conventions and coding principles create an NLCMF programming style. In addition to detailed naming conventions, this report provides general coding conventions and principles intended to facilitate the development of high-performance software implemented with code that is extensible, flexible, and interoperable. Conventions for developing modular code are explained in general terms and also enabled and demonstrated through the appended templates for C++ base source-code and header files. The NLCMF limited-extern approach to module structure, code inclusion, and cross-module access to data is both explained in the text and then illustrated through the module templates. Advice on the use of global variables is provided.

Whether FeTe is superconductor: Insights from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Li, Jian; Huang, GuiQin, E-mail: huangguiqin@njnu.edu.cn; Zhu, XingFeng

2013-09-15

Highlights: • The ground state of FeTe is in the double stripe antiferromagnetic phase. • The nesting of electron and hole at the Fermi surface is not present in FeTe. • The spin–lattice interaction can lead to the phonon softening. • The electron–phonon coupling constant λ is enhanced due to spin–phonon coupling. • Whether FeTe can be superconductor? Some discussions are made. -- Abstract: We present a first-principles pseudopotential study on the electronic structure, phonon structure and the electron–phonon interaction of stoichiometric FeTe in both the nonmagnetic and double stripe antiferromagnetic phases. Our electronic structure calculations show that the nesting effect of Fermi surface is not present in stoichiometric FeTe after considering the magnetic interaction. Comparing the phonon behavior in the double stripe antiferromagnetic phase with that in the nonmagnetic phase, we find that the spin–lattice interaction can lead to the phonon softening and increase electron–phonon coupling constant λ by about 33%, which is similar to other iron-based superconductors in the single stripe antiferromagnetic phase. We suggest that the phonon softening may have no clear contact with the specific magnetic order in the ground state. Finally, we make some discussion about whether FeTe can be superconductor combining our first-principles calculations.

Structural and electronic properties of free standing one-sided and two-sided hydrogenated silicene: A first principle study

International Nuclear Information System (INIS)

Mohan, Brij; Kumar, Ashok; Ahluwalia, P. K.

2014-01-01

We performed first-principle study of the structural and electronic properties of two-dimensional hydrogenated silicene for two configurations; one is hydrogenation along one side of silicene sheet and second is hydrogenation in both sides of silicene sheet. The one-side hydrogenated silicene is found stable at planar geometry while increased buckling of 0.725 Å is found for both-side hydrogenated silicene. The result shows that the hydrogenation occupy the extended π-bonding network of silicene, and thus it exhibits semi-conducting behaviour with a band gap of 1.77 eV and 2.19 eV for one-side hydrogenated silicene and both-side hydrogenated silicene respectively. However, both-side hydrogenated silicene of binding energy 4.56 eV is more stable than one-side hydrogenated silicene of binding energy 4.30 eV, but experimentally silicene is synthesized on substrates which interacts one side of silicene layer and only other side is available for H-atoms. Therefore, practically one-side hydrogenation is also important

First principle calculations of alkali hydride electronic structures

International Nuclear Information System (INIS)

Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N

2007-01-01

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties

IEC planning: eight state-of-the-art principles.

Science.gov (United States)

Middleton, J

1983-12-01

Considerable experience and research has been accumulated in the last 20 years on the ways in which information/education/communication (IEC) programs can be effectively designed, implemented, and evaluated. Possibly more effort has focused on population and family planning IEC than on any other sectoral program of development communication. Several principles have emerged which, taken together, define the state of the art in the field. These principles provide a framework of experience which can guide the development of comprehensive IEC programs. They include: policy and resource assessment; audience analysis; strategy design; message research and pretesting; participation and feedback; management; evaluation; and collaboration. The nature of the national policy base for population and family planning programs will determine the goals and approaches of the IEC program. Strong policies of limitation on popultion growth lead to equally strong and pervasive IEC efforts designed to directly affect contraceptive behavior. Assessment of existing policy is an essential aspect of the design of an effective IEC program. Policies establish the rationale and boundaries for action. Population and family planning programs are concerned with some of the most intimate human behavior. Consequently, structured and sensitive audience analysis has become an integral part of the design of IEC programs. The design of communication strategy requires clearly stated objectives. Principles of human learning are used to structure information appropriately. Message research and pretesting have become integral components of the strategy design process. Small scale research on specific objectives is necessary to establish the basis for message design. Audience participation and feedback in remaining phases of program development and implementation are important. The management of an IEC program requires a specific combination of planning, flexibility, and creativity. Evaluation of program

Principles of project management

Science.gov (United States)

1982-01-01

The basic principles of project management as practiced by NASA management personnel are presented. These principles are given as ground rules and guidelines to be used in the performance of research, development, construction or operational assignments.

Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

Energy Technology Data Exchange (ETDEWEB)

Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C. [Centro de Astrofísica da Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); Pino, M. [Institut Domènech i Montaner, C/Maspujols 21-23, 43206 Reus (Spain); Rocha, C.I.S.A. [Externato Ribadouro, Rua de Santa Catarina 1346, 4000-447 Porto (Portugal); Wietersheim, M. von, E-mail: Carlos.Martins@astro.up.pt, E-mail: Ana.Pinho@astro.up.pt, E-mail: up201106579@fc.up.pt, E-mail: mpc_97@yahoo.com, E-mail: cisar97@hotmail.com, E-mail: maxivonw@gmail.com [Institut Manuel Sales i Ferré, Avinguda de les Escoles 6, 43550 Ulldecona (Spain)

2015-08-01

Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w{sub 0}. Moreover, in these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints.

Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

International Nuclear Information System (INIS)

Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C.; Pino, M.; Rocha, C.I.S.A.; Wietersheim, M. von

2015-01-01

Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w 0 . Moreover, in these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints

Modern electronic maintenance principles

CERN Document Server

Garland, DJ

2013-01-01

Modern Electronic Maintenance Principles reviews the principles of maintaining modern, complex electronic equipment, with emphasis on preventive and corrective maintenance. Unfamiliar subjects such as the half-split method of fault location, functional diagrams, and fault finding guides are explained. This book consists of 12 chapters and begins by stressing the need for maintenance principles and discussing the problem of complexity as well as the requirements for a maintenance technician. The next chapter deals with the connection between reliability and maintenance and defines the terms fai

Developing principles of growth

DEFF Research Database (Denmark)

Neergaard, Helle; Fleck, Emma

of the principles of growth among women-owned firms. Using an in-depth case study methodology, data was collected from women-owned firms in Denmark and Ireland, as these countries are similar in contextual terms, e.g. population and business composition, dominated by micro, small and medium-sized enterprises....... Extending on principles put forward in effectuation theory, we propose that women grow their firms according to five principles which enable women’s enterprises to survive in the face of crises such as the current financial world crisis....

From principles to action: Applying the National Research Council's principles for effective decision support to the Federal Emergency Management Agency's watch office

Directory of Open Access Journals (Sweden)

Alison M. Meadow

2016-03-01

Full Text Available The National Research Council (NRC proposed six principles for effective decision support in its 2009 report Informing Decisions in a Changing Climate. We structured a collaborative project between the Federal Emergency Management Agency Region R9 (FEMA R9, the Western Region Headquarters of the National Weather Service (WR-NWS, and the Climate Assessment of the Southwest (CLIMAS at the University of Arizona around the application of the NRC principles. The goal of the project was to provide FEMA R9's Watch Office with climate information scaled to their temporal and spatial interests to aid them in assessing the potential risk of flood disasters. We found that we needed specific strategies and activities in order to apply the principles effectively. By using a set of established collaborative research approaches we were better able to assess FEMA R9's information needs and WR-NWS's capacity to meet those needs. Despite our diligent planning of engagement strategies, we still encountered some barriers to transitioning our decision support tool from research to operations. This paper describes our methods for planning and executing a three-party collaborative effort to provide climate services, the decision support tool developed through this process, and the lessons we will take from this deliberate collaborative process to our future work and implications of the NRC principles for the broader field of climate services. Keywords: Climate services, Emergency management, Flood risk, Decision support

The Principle and Structure of the Gyupyo(Gnomon) of King Sejong's Reign in Choson Dynasty

Science.gov (United States)

Lee, Yong Sam; Jeong, Jang Hae; Kim, Chun-Hwey; Kim, Sang Hyuk

2006-09-01

For a reconstruct draft of the Gyupyo (Gnomon) in King Sejong Era, we collected a lot of documents of the Choson Dynasty. With the result we made a reduced model by 1/10 and drawing set for the Gnomon in Sejong Era. It is composed of the Gyu, Yongpyo, Hoengryang (a beam), Yeongbu and granitic prop. You can read the scale where the shadow of vertically-standing stick touches the horizontal Gyu. A Shadow-Definer (Yeongbu) was used to focus the shadow cast by the sun's center, measuring the (gnomon) shadow length precisely. A Yeongbu is made of a leaf of copper in the middle of which is pierced a pin-hole for the tiny optical image of the sun which tilted to face the incident sunlight, used the principle of the a pin-hole camera and Scheimplug principle.

The Principle and Structure of the Gyupyo(Gnomon of King Sejong's Reign in Choson Dynasty

Directory of Open Access Journals (Sweden)

Yong Sam Lee

2006-09-01

Full Text Available For a reconstruct draft of the Gyupyo (Gnomon in King Sejong Era, we collected a lot of documents of the Choson Dynasty. With the result we made a reduced model by 1/10 and drawing set for the Gnomon in Sejong Era. It is composed of the Gyu, Yongpyo, Hoengryang (a beam, Yeongbu and granitic prop. You can read the scale where the shadow of vertically-standing stick touches the horizontal Gyu. A Shadow-Definer (Yeongbu was used to focus the shadow cast by the sun's center, measuring the (gnomon shadow length precisely. A Yeongbu is made of a leaf of copper in the middle of which is pierced a pin-hole for the tiny optical image of the sun which tilted to face the incident sunlight, used the principle of the a pin-hole camera and Scheimplug principle.

Fundamental principles of quantum theory

International Nuclear Information System (INIS)

Bugajski, S.

1980-01-01

After introducing general versions of three fundamental quantum postulates - the superposition principle, the uncertainty principle and the complementarity principle - the question of whether the three principles are sufficiently strong to restrict the general Mackey description of quantum systems to the standard Hilbert-space quantum theory is discussed. An example which shows that the answer must be negative is constructed. An abstract version of the projection postulate is introduced and it is demonstrated that it could serve as the missing physical link between the general Mackey description and the standard quantum theory. (author)

First principles study of AlBi

International Nuclear Information System (INIS)

Amrani, B.; Achour, H.; Louhibi, S.; Tebboune, A.; Sekkal, N.

2008-05-01

Using the first principles method of the full potential linear augmented plane waves (FPLAPW), the structural and the electronic properties of AlBi are investigated. It is found that this compound has a small and direct semiconducting gap at Γ. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the Debye temperature θ D and the heat capacity C v are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K. (author)

Lean principles applied to software development – avoiding waste

Directory of Open Access Journals (Sweden)

Ionel NAFTANAILA

2009-12-01

Full Text Available Under the current economic conditions many organizations strive to continue the trend towards adopting better software development processes, in order to take advantage of the numerous benefits that these can offer. Those benefits include quicker return on investment, better software quality, and higher customer satisfaction. To date, however, there is little body of research that can guide organizations in adopting modern software development practices, especially when it comes to Lean thinking and principles. To address this situation, the current paper identifies and structures the main wastes (or muda in Lean terms in software development as described by Lean principles, in an attempt to bring into researchers’ and practitioners’ attention Lean Software Development, a modern development methodology based on well-established practices such as Lean Manufacturing or Toyota Production System.

Fermat and the Minimum Principle

Indian Academy of Sciences (India)

Arguably, least action and minimum principles were offered or applied much earlier. This (or these) principle(s) is/are among the fundamental, basic, unifying or organizing ones used to describe a variety of natural phenomena. It considers the amount of energy expended in performing a given action to be the least required ...

Electrical properties of improper ferroelectrics from first principles

Science.gov (United States)

Stengel, Massimiliano; Fennie, Craig J.; Ghosez, Philippe

2012-09-01

We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 (PTO/STO) superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the tilts of the oxygen polyhedra produce a robustly polar ground state, which persists at any choice of the electrical boundary conditions. Conversely, in PTO/STO the antiferrodistortive instabilities alone do not break inversion symmetry, and open-circuit boundary conditions restore a nonpolar state. We suggest that this qualitative difference naturally provides a route to rationalizing the concept of “improper ferroelectricity” from the point of view of first-principles theory. We discuss the implications of our arguments for the design of novel multiferroic materials with enhanced functionalities and for the symmetry analysis of the phase transitions.

Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study

Energy Technology Data Exchange (ETDEWEB)

Guechi, A., E-mail: ab_guechi@yahoo.fr [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Merabet, A. [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Physics and Mechanics of Metallic Materials, Setif-1 University, 19000 Setif (Algeria); Chegaar, M. [Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Guechi, N. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria)

2015-02-25

Highlights: • KAsSn is interesting in the materials community due to its complex structure and narrow gap. • Physical properties of KAsSn have not taken much attention in previous studies. • The KAsSn structure is shown to be mechanically stable. • KAsSn is predicted to be brittleness and characterized by a weak elastic anisotropy. • Its high absorption in the U.V. energy range shows its use in the optoelectronic devices. - Abstract: In this work, a first-principles study of ternary Zintl phase KAsSn compound using density-functional theory (DFT) method within the generalized gradient approximation developed by Wu–Cohen (GGA-Wc) has been performed. Based on the optimized structural parameter, the electronic structure, elastic and optical properties have been investigated. The calculated lattice constants agree reasonably with the previous results. The effect of high pressure on the structural parameters has been shown. The elastic constants were calculated and satisfy the stability conditions for hexagonal crystal. These indicate that this compound is stable in the studied pressure regime. The single crystal elastic constants (C{sub ij}) and related properties are calculated using the static finite strain technique, moreover the polycrystalline elastic moduli such as bulk modulus, shear modulus, micro-hardness parameter H{sub ν}, Young’s modulus and Poisson’s ratio were estimated using Voigt, Reuss and Hill’s (VRH) approximations. The elastic anisotropy of the KAsSn was also analyzed. On another hand the Debye temperature was obtained from the average sound velocity. Electronic properties have been studied throughout the calculation of band structure, density of states and charge densities. It is shown that this crystal belongs to the semiconductors with a pseudo gap of about 0.34 eV. Furthermore, in order to clarify the optical transitions of this compound, linear optical functions including the complex dielectric function, refractive index

32 CFR 203.6 - Cost principles.

Science.gov (United States)

2010-07-01

... 32 National Defense 2 2010-07-01 2010-07-01 false Cost principles. 203.6 Section 203.6 National... Cost principles. (a) Non-profit contractors must comply with the cost principles in OMB Circular A-122...) For-profit contractors and subcontractors must comply with the cost principles in the FAR (48 CFR part...

7 CFR 3015.111 - Cost principles.

Science.gov (United States)

2010-01-01

... 7 Agriculture 15 2010-01-01 2010-01-01 false Cost principles. 3015.111 Section 3015.111... § 3015.111 Cost principles. (a) The cost principles prescribed by subpart T of this part require prior... approvals required by the cost principles are in § 3015.196. Procedures for prior approvals required by this...

General principles of radiotherapy

International Nuclear Information System (INIS)

Easson, E.C.

1985-01-01

The daily practice of any established branch of medicine should be based on some acceptable principles. This chapter is concerned with the general principles on which the radiotherapy of the Manchester school is based. Though many radiotherapists in other centres would doubtless accept these principles, there are sufficiently wide differences in practice throughout the world to suggest that some therapists adhere to a fundamentally different philosophy. The authors believe it is important, especially for those beginning their formal training in radiotherapy, to subscribe to an internally consistent school of thought, employing methods of treatment for each type of lesion in each anatomical site that are based on accepted principles and subjected to continuous rigorous scrutiny to test their effectiveness. Not only must each therapeutic technique be evaluated, but the underlying principles too must be questioned if and when this seems indicated. It is a feature of this hospital that similar lesions are all treated by the same technique, so long as statistical evidence justifies such a policy. All members of the staff adhere to the accepted policy until or unless reliable reasons are adduced to change this policy

The traveltime holographic principle

Science.gov (United States)

Huang, Yunsong; Schuster, Gerard T.

2015-01-01

Fermat's interferometric principle is used to compute interior transmission traveltimes τpq from exterior transmission traveltimes τsp and τsq. Here, the exterior traveltimes are computed for sources s on a boundary B that encloses a volume V of interior points p and q. Once the exterior traveltimes are computed, no further ray tracing is needed to calculate the interior times τpq. Therefore this interferometric approach can be more efficient than explicitly computing interior traveltimes τpq by ray tracing. Moreover, the memory requirement of the traveltimes is reduced by one dimension, because the boundary B is of one fewer dimension than the volume V. An application of this approach is demonstrated with interbed multiple (IM) elimination. Here, the IMs in the observed data are predicted from the migration image and are subsequently removed by adaptive subtraction. This prediction is enabled by the knowledge of interior transmission traveltimes τpq computed according to Fermat's interferometric principle. We denote this principle as the `traveltime holographic principle', by analogy with the holographic principle in cosmology where information in a volume is encoded on the region's boundary.

First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)

KAUST Repository

Saeed, Yasir

2010-10-01

We report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-xTMxS (TM = Fe, Co and Ni) at x = 0.25. Structural properties are computed from the total ground state energy convergence and it is found that the cohesive energies of Zn 1-xTMxS are greater than that of zincblende ZnS. We also study the spin-polarized electronic band structures, total and partial density of states and the effect of TM 3d states. Our results exhibit that Zn 0.75Fe0.25S, Zn0.75Co0.25S and Zn0.75Ni0.25S are half-metallic ferromagnetic with a magnetic moment of 4μB, 3μB and 2μB, respectively. Furthermore, we calculate the TM 3d spin-exchange-splitting energies Δx (d), Δx (x-d), exchange constants N0α and N0β, crystal field splitting (ΔEcrystEt2g-Eeg), and find that p-d hybridization reduces the local magnetic moment of TM from its free space charge value. Moreover, robustness of Zn1-xTMxS with respect to the variation of lattice constants is also discussed. © 2010 Elsevier B.V. All rights reserved.

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

Science.gov (United States)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

On the invariance principle

Energy Technology Data Exchange (ETDEWEB)

Moller-Nielsen, Thomas [University of Oxford (United Kingdom)

2014-07-01

Physicists and philosophers have long claimed that the symmetries of our physical theories - roughly speaking, those transformations which map solutions of the theory into solutions - can provide us with genuine insight into what the world is really like. According to this 'Invariance Principle', only those quantities which are invariant under a theory's symmetries should be taken to be physically real, while those quantities which vary under its symmetries should not. Physicists and philosophers, however, are generally divided (or, indeed, silent) when it comes to explaining how such a principle is to be justified. In this paper, I spell out some of the problems inherent in other theorists' attempts to justify this principle, and sketch my own proposed general schema for explaining how - and when - the Invariance Principle can indeed be used as a legitimate tool of metaphysical inference.

First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

Science.gov (United States)

Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin

2017-12-01

We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.

Principles for School Drug Education

Science.gov (United States)

Meyer, Lois

2004-01-01

This document presents a revised set of principles for school drug education. The principles for drug education in schools comprise an evolving framework that has proved useful over a number of decades in guiding the development of effective drug education. The first edition of "Principles for Drug Education in Schools" (Ballard et al.…

Hamilton's principle for beginners

International Nuclear Information System (INIS)

Brun, J L

2007-01-01

I find that students have difficulty with Hamilton's principle, at least the first time they come into contact with it, and therefore it is worth designing some examples to help students grasp its complex meaning. This paper supplies the simplest example to consolidate the learning of the quoted principle: that of a free particle moving along a line. Next, students are challenged to add gravity to reinforce the argument and, finally, a two-dimensional motion in a vertical plane is considered. Furthermore these examples force us to be very clear about such an abstract principle

Developmental principles: fact or fiction.

Science.gov (United States)

Durston, A J

2012-01-01

While still at school, most of us are deeply impressed by the underlying principles that so beautifully explain why the chemical elements are ordered as they are in the periodic table, and may wonder, with the theoretician Brian Goodwin, "whether there might be equally powerful principles that account for the awe-inspiring diversity of body forms in the living realm". We have considered the arguments for developmental principles, conclude that they do exist and have specifically identified features that may generate principles associated with Hox patterning of the main body axis in bilaterian metazoa in general and in the vertebrates in particular. We wonder whether this exercise serves any purpose. The features we discuss were already known to us as parts of developmental mechanisms and defining developmental principles (how, and at which level?) adds no insight. We also see little profit in the proposal by Goodwin that there are principles outside the emerging genetic mechanisms that need to be taken into account. The emerging developmental genetic hierarchies already reveal a wealth of interesting phenomena, whatever we choose to call them.