Structural Phase Transition and Compressibility of CaF2 Nanocrystals under High Pressure

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Jingshu Wang

2018-05-01

Full Text Available The structural phase transition and compressibility of CaF2 nanocrystals with size of 23 nm under high pressure were investigated by synchrotron X-ray diffraction measurement. A pressure-induced fluorite to α-PbCl2-type phase transition starts at 9.5 GPa and completes at 20.2 GPa. The phase-transition pressure is lower than that of 8 nm CaF2 nanocrystals and closer to bulk CaF2. Upon decompression, the fluorite and α-PbCl2-type structure co-exist at the ambient pressure. The bulk modulus B0 of the 23 nm CaF2 nanocrystals for the fluorite and α-PbCl2-type phase are 103(2 and 78(2 GPa, which are both larger than those of the bulk CaF2. The CaF2 nanocrystals exhibit obviously higher incompressibility compare to bulk CaF2. Further analysis demonstrates that the defect effect in our CaF2 nanocrystals plays a dominant role in the structural stability.

Pressure-induced phase transitions and templating effect in three-dimensional organic-inorganic hybrid perovskites

Science.gov (United States)

Lee, Yongjae; Mitzi, David; Barnes, Paris; Vogt, Thomas

2003-07-01

Pressure-induced structural changes of conducting halide perovskites (CH3NH3)SnI3, (CH3NH3)0.5(NH2CH=NH2)0.5SnI3, and (NH2CH=NH2)SnI3, have been investigated using synchrotron x-ray powder diffraction. In contrast to low-temperature structural changes, no evidence of an increased ordering of the organic cations was observed under pressure. Instead, increase in pressure results first in a ReO3-type doubling of the primitive cubic unit cell, followed by a symmetry distortion, and a subsequent amorphization above 4 GPa. This process is reversible and points towards a pressure-induced templating role of the organic cation. Bulk compressions are continuous across the phase boundaries. The compressibilities identify these hybrids as the most compressible perovskite system ever reported. However, the Sn-I bond compressibility in (CH3NH3)SnI3 shows a discontinuity within the supercell phase. This is possibly due to an electronic localization.

Pressure-induced structural phase transition and elastic properties in rare earth CeBi and LaBi

International Nuclear Information System (INIS)

Mankad, Venu; Gupta, Sanjay D.; Gupta, Sanjeev K.; Jha, Prafulla

2011-01-01

Pressure is one of the external parameters by which the interplay of the f-electrons with the normal conduction electrons may be varied. At ambient conditions the rare-earth compounds are characterized by a fixed f n configuration of atomic-like f-electrons, but the decreased lattice spacing resulting from the application of pressure eventually leads to the destabilization of the f-shell. The theoretical description of this electronic transition remains a challenge. The present study reports a comprehensive study on structural, electronic band structures, elastic and lattice dynamical properties of rare earth monopnictides CeBi and LaBi using first principles density functional calculations within the pseudopotential approximation. Both compounds possess NaCI (B1) structure at ambient pressure and transform either to CsCI or body centered tetragonal (BCT) structure. Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical data. The volume change at the crystallographic transition is attributed to a decrease of the cerium valence or a lowering of the p-f hybridization due to the larger interatomic distances in both high pressure phases. The equation of state for rare earth bismuth compounds are calculated and compared with available experimental results. From the total energy and relative volume one can clearly see the relative stabilities of the high pressure phases of both compounds. As the primitive tetragonal phase of both compounds. As the primitive tetragonal phase can be viewed as a CsCl structure, one may think of a transition from B1 to B2. We have also calculated band structure for both phase and here we have presented for B1 case. The narrow bands originating above the Fermi level are mainly due to Ce 'f'-like states, and the major contribution to the density of states is mainly from Ce 'd'-like states. Furthermore, in high-pressure CsCI phase, there is an appreciable

A computational study of pressure-induced structural transition in ThSb

International Nuclear Information System (INIS)

Trinadh, Ch.U.M.; Rajagopalan, M.; Natarajan, S.

1997-01-01

The pressure induced phase transition from NaCl-type to CsCl-type structure in ThSb was studied using total energy calculations by tight-binding linear muffin tin orbital (TBLMTO) method within atomic sphere approximation (ASA). The density of states (DOS) at ambient pressure was compared with resonant photoemission studies (PES). The variation in interatomic distances during the transition was found to be in agreement with high pressure x-ray diffraction (HPXRD) studies. (author)

Structural Phase Transitions of Mg(BH4)2 under Pressure

International Nuclear Information System (INIS)

George, L.; Drozd, V.; Saxena, S.; Bardaji, E.; Fichtner, M.

2009-01-01

The structural stability of Mg(BH4)2, a promising hydrogen storage material, under pressure has been investigated in a diamond anvil cell up to 22 GPa with combined synchrotron X-ray diffraction and Raman spectroscopy. The analyses show a structural phase transition around 2.5 GPa and again around 14.4 GPa. An ambient-pressure phase of Mg(BH4)2 has a hexagonal structure (space group P61, a = 10.047(3) A, c = 36.34(1) A, and V = 3176(1) A3 at 0.2 GPa), which agrees well with early reports. The structure of high-pressure phase is found to be different from reported theoretical predictions; it also does not match the high-temperature phase. The high-pressure polymorph of Mg(BH4)2 is found to be stable on decompression, similar to the case of the high-temperature phase. Raman spectroscopic study shows a similarity in high-pressure behavior of as-prepared Mg(BH4)2 and its high-temperature phase.

Pressure-induced phase transitions in single-crystalline Cu4Bi4S9 nanoribbons

International Nuclear Information System (INIS)

Hu Jing-Yu; Li Jing; Zhao Qing; Shi Li-Jie; Zou Bing-Suo; Zhang Si-Jia; Zhao Hao-Fei; Zhang Qing-Hua; Yao Yuan; Zhu Ke; Liu Yu-Long; Jin Chang-Qing; Yu Ri-Cheng; Li Yan-Chun; Li Xiao-Dong; Liu Jing

2013-01-01

In situ angle dispersive synchrotron X-ray diffraction and Raman scattering measurements under pressure are employed to study the structural evolution of Cu 4 Bi 4 S 9 nanoribbons, which are fabricated by using a facile solvothermal method. Both experiments show that a structural phase transition occurs near 14.5 GPa, and there is a pressure-induced reversible amorphization at about 25.6 GPa. The electrical transport property of a single Cu 4 Bi 4 S 9 nanoribbon under different pressures is also investigated

Pressure-induced phase transition in KxFe2-yS2

International Nuclear Information System (INIS)

Tsuchiya, Yuu; Ikeda, Shugo; Kobayashi, Hisao; Zhang, Xiao-Wei; Kishimoto, Shunji; Kikegawa, Takumi; Hirao, Naohisa; Kawaguchi, Saori I.; Ohishi, Yasuo

2017-01-01

The structural and electronic properties of high-quality K 0.66(6) Fe 1.75(10) S 2 single crystals have been investigated by angle-resolved X-ray diffraction and 57 Fe nuclear forward scattering using synchrotron radiation under pressure at room temperature. The samples exhibit phase separation into antiferromagnetic ordered K 2 Fe 4 S 5 and nonmagnetic K x Fe 2 S 2 phases. It was found that a pressure-induced phase transition occurs at p c = 5.9(4) GPa with simultaneous suppression of the antiferromagnetic and Fe vacancy orders. >From the results of 57 Fe nuclear forward scattering, the refined magnetic hyperfine field remains unchanged with pressure below p c , suggesting that the Néel temperature does not decrease with pressure up to p c . Above p c , all Fe atoms in K 0.66 Fe 1.75 S 2 are in the same nonmagnetic state. A discontinuous increase in the center shift was observed at p c , reflecting a change in the Fe electronic state in K 0.66 Fe 1.75 S 2 . (author)

Multiple pathways in pressure-induced phase transition of coesite

Science.gov (United States)

Liu, Wei; Wu, Xuebang; Liu, Changsong; Miranda, Caetano R.; Scandolo, Sandro

2017-01-01

High-pressure single-crystal X-ray diffraction method with precise control of hydrostatic conditions, typically with helium or neon as the pressure-transmitting medium, has significantly changed our view on what happens with low-density silica phases under pressure. Coesite is a prototype material for pressure-induced amorphization. However, it was found to transform into a high-pressure octahedral (HPO) phase, or coesite-II and coesite-III. Given that the pressure is believed to be hydrostatic in two recent experiments, the different transformation pathways are striking. Based on molecular dynamic simulations with an ab initio parameterized potential, we reproduced all of the above experiments in three transformation pathways, including the one leading to an HPO phase. This octahedral phase has an oxygen hcp sublattice featuring 2 × 2 zigzag octahedral edge-sharing chains, however with some broken points (i.e., point defects). It transforms into α-PbO2 phase when it is relaxed under further compression. We show that the HPO phase forms through a continuous rearrangement of the oxygen sublattice toward hcp arrangement. The high-pressure amorphous phases can be described by an fcc and hcp sublattice mixture. PMID:29162690

Hydrostatic-pressure induced phase transition of phonons in single-walled nanotubes

International Nuclear Information System (INIS)

Feng Peng; Meng Qingchao

2009-01-01

We study the effect of the hydrostatic pressure on the phonons in single-walled carbon nanotubes (SWNTs) in a magnetic field. We calculate the magnetic moments of the phonons using a functional integral technique, and find that the phonons in SWNTs undergo a pressure-induced phase transition from the paramagnetic phase to the diamagnetic phase under hydrostatic pressure 2 GPa. We explain the mechanism of generating this phase transition.

Structural phase transition and elastic properties of AnAs (An= Th, U, Np, Pu) compounds at high pressure

International Nuclear Information System (INIS)

Aynyas, Mahendra; Arya, B.S.; Srivastava, Vipul; Sanyal, Sankar P.

2006-01-01

The high pressure behavior and pressure induced structural phase transition of mono arsenides (AnAs; An = Th, U, Np, Pu) have been investigated by using a three body interaction potential (TBI). This method has been found quite satisfactory in the case of other Rare-Earth compounds. The calculated compression curves of mono-arsenides obtained so have been compared with high pressure X-ray diffraction work. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. (author)

High-pressure Raman and optical absorption studies on lead pyroniobate (Pb2Nb2O7) and pressure-induced phase transitions

International Nuclear Information System (INIS)

Jayaraman, A.; Kourouklis, G.A.; Cooper, A.S.; Espinosa, G.P.

1990-01-01

High-pressure Raman scattering and optical absorption studies have been carried out on lead pyroniobate (Pb 2 Nb 2 O 7 ) up to 33 GPa, using a gasketed diamond anvil cell. The Raman study reveals the occurrence of two, possibly three, pressure-induced phase changes; a rather subtle change is indicated near 4.5 GPa. The transition near 13 GPa is attributed to a structural transition from the rhombohedral to the cubic pyrochlore structure. The third phase change occurs near 20 GPa. From the broad Raman feature that is observed at about 800 cm -1 , it is concluded that the system turns amorphous at pressures above 20 GPa. The amorphous phase recrystallizes to the original rhombohedral phase, on release of pressure. The broad Raman peaks of the recrystallized phase indicate a high degree of disorder in the material. Lead pyroniobate turns deep red near 30 GPa, from light yellow at ambient pressure. Semi quantitative absorption measurements show that the energy gap shifts red at a rate of 30 meV/GPa. This shift is attributed to the downward motion of the 5d (es) conduction band of Pb

Pressure-induced phase transitions of multiferroic BiFeO3

International Nuclear Information System (INIS)

Zhang Xiaoli; Dong Juncai; Liu Jing; Chen Dongliang; Wu Ye; Zhang Qian; Wu Xiang; Wu Ziyu

2013-01-01

Pressure-induced phase transitions of multiferroic BiFeO 3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO 3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2θ=7° in the pressure range of 5-7 GPa that has not been reported previously. Further analysis reveals that this reflection peak is attributed to the orthorhombic (Pbam) phase, indicating the coexistence of monoclinic phase with orthorhombic phase in low pressure range. (authors)

Pressure-induced crystallization and phase transformation of amorphous selenium: Raman spectroscopy and x-ray diffraction studies

International Nuclear Information System (INIS)

Yang Kaifeng; Cui Qiliang; Hou Yuanyuan; Liu Bingbing; Zhou Qiang; Hu Jingzhu; Mao, H-K; Zou Guangtian

2007-01-01

High-pressure Raman spectroscopy studies have been carried out on amorphous Se (a-Se) at room temperature in a diamond anvil cell with an 830 nm exciting line. Raman evidence for the pressure-induced crystallization of a-Se and the coexistence of the unknown high-pressure phase with the hexagonal phase is presented for the first time. Further experimental proof of high-pressure angle-dispersive x-ray diffraction studies for a-Se indicates that the unknown high-pressure phase is also a mixture phase of the tetragonal I4 1 /acd and Se IV structure. Our Raman and x-ray diffraction results suggest that hexagonal Se I undergoes a direct transition to triclinic Se III at about 19 GPa, which is in good agreement with the theoretical prediction

Pressure-induced phase transitions of multiferroic BiFeO3

OpenAIRE

XiaoLi, Zhang; Ye, Wu; Qian, Zhang; JunCai, Dong; Xiang, Wu; Jing, Liu; ZiYu, Wu; DongLiang, Chen

2013-01-01

Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2{\\theta}=7{\\deg} in the pressure ...

Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

International Nuclear Information System (INIS)

Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

2013-01-01

Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

Structural response in FeCl2 (iron chloride) to pressure-induced electro-magnetic transitions

Energy Technology Data Exchange (ETDEWEB)

Taylor, R D [Los Alamos National Laboratory; Rozenberg, G Kh [TEL AVIV UNIV; Pasternak, M P [TEL AVIV UNIV; Gorodetsky, P [TEL AVIV UNIV; Xu, W M [TEL AVIV UNIV; Dubrovinsky, L S [UNIV OF BAYREUTH; Le Bihan, T L [FRANCE

2009-01-01

High pressure (HP) synchrotron x-ray diffraction studies were carried out in FeCl{sub 2} together with resistivity (R) studies, at various temperatures and pressures to 65 GPa using diamond anvil cells. This work follows a previous HP {sup 57}Fe Mossbauer study in which two pressure-induced (PI) electronic transitions were found interpreted as: (i) quenching of the orbital-term contribution to the hyperfine field concurring with a tilting of the magnetic moment by 55 degrees and (ii) collapse of the magnetism concurring with a sharp decrease of the isomer shift (IS). The R(P,T) studies affirm that the cause the collapse of the magnetism is a PI p-d correlation breakdown, leading to an insulator-metal transition at {approx}45 GPa and is not due to a spi-Ir,crossover (S=2 {yields} S=0). The structure response to the pressure evolution of the two electronic phase transitions starting at low pressures (LP), through an intermediate phase (IP) 30-57 GPa, and culminating in a high-pressure phase (HP), P >32 GPa, can clearly be quantified. The IP-HP phases coexist through the 32-57 GPa range in which the HP abundance increases monotonically at the expense of the IP phase. At the LP-IP interface no volume change is detected, yet the c-axis increases and the a-axis shrinks by 0.21 Angstroms and 0.13 Angstroms, respectively. The fit of the equation of state of the combined LP-IP phases yields a bulk modulus K{sub 0} = 35.3(1.8) GPa. The intralayer CI-CI distances increases, but no change is observed in Fe-CI bond-length nor are there substantial changes in the interlayer spacing. The pressure-induced electronic IP-HP transition leads to a first-order structural phase transition characterized by a decrease in Fe-CI bond length and an abrupt drop in V(P) by {approx}3.5% accompanying the correlation breakdown. In this transition no symmetry change is detected,and the XRD data could be satisfactorily fitted with the CdI{sub 2} structure. The bulk modulus of the HP phase is

Structural and electronic properties of high pressure phases of lead chalcogenides

Science.gov (United States)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Pressure induced Amorphization of Ln1/3(Nb,Ta)O3

International Nuclear Information System (INIS)

Melchior, A.; Noked, O.; Sterer, E.; Shuker, R.

2014-01-01

The research focuses on the phenomenon of pressure induced amorphization (PIA) in Ln1/3MO3, Ln - La,Pr,Nd and M-Nb,Ta. In most pressure induced phase transitions the material changes from a crystalline phase to another crystalline phase. However, if this transition is kinetically hindered, the increased free energy due to the applied pressure will result in a structural collapse to an amorphous intermediate phase. This phenomenon is known as pressure induced amorphization

Structural phase transitions in Zn(CN)2 under high pressures

International Nuclear Information System (INIS)

Poswal, H.K.; Tyagi, A.K.; Lausi, Andrea; Deb, S.K.; Sharma, Surinder M.

2009-01-01

High pressure behavior of zinc cyanide (Zn(CN) 2 ) has been investigated with the help of synchrotron-based X-ray diffraction measurements. Our studies reveal that under pressure this compound undergoes phase transformations and the structures of the new phases depend on whether the pressure is hydrostatic or not. Under hydrostatic conditions, Zn(CN) 2 transforms from cubic to orthorhombic to cubic-II to amorphous phases. In contrast, the non-hydrostatic pressure conditions drive the ambient cubic phase to a partially disordered crystalline phase, which eventually evolves to a substantially disordered phase. The final disordered phase in the latter case is distinct from the amorphous phase observed under the hydrostatic pressures. - Graphical abstract: High pressure X-ray diffraction investigations on Zn(CN) 2 show three phase transformations i.e., cubic→orthorhombic→cubic-II→amorphous. However, the results strongly depend upon the nature of stress

Pressure-induced change of the electronic state in the tetragonal phase of CaFe2As2

International Nuclear Information System (INIS)

Sakaguchi, Yui; Ikeda, Shugo; Kuse, Tetsuji; Kobayashi, Hisao

2014-01-01

We have investigated the electronic states of single-crystal CaFe 2 As 2 under hydrostatic pressure using 57 Fe Mössbauer spectroscopy and magnetization measurements. The center shift and the quadrupole splitting were refined from observed 57 Fe Mössbauer spectra using the single-crystalline sample under pressure at room temperature. A discontinuous decrease in the pressure dependence of the refined center shift was observed at 0.33 GPa without any anomaly in the pressure dependence of the refined quadrupole splitting, indicating a purely electronic state change in CaFe 2 As 2 with a tetragonal structure. Such a change is shown to be reflected in the peak-like anomalies observed in the pressure dependences of the magnetic susceptibility at 0.26 GPa above 150 K. Our results reveal that this pressure-induced electronic state change suppresses the tetragonal-to-orthorhombic structural phase transition accompanied by an antiferromagnetic ordering. We further observed superconductivity in CaFe 2 As 2 below ∼8 K around 0.33 GPa although our sample was not in a single phase at this pressure. These findings suggest that the electronic state change observed in CaFe 2 As 2 with the tetragonal structure is relevant to the appearance of the pressure-induced superconductivity in AFe 2 As 2 . (paper)

Pressure-induced phase transitions in Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} ceramics

Energy Technology Data Exchange (ETDEWEB)

Souza Filho, A.G. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil)]. E-mail: agsf@fisica.ufc.br; Faria, J.L.B.; Freire, P.T.C.; Ayala, A.P.; Sasaki, J.M.; Melo, F.E.A.; Mendes Filho, J. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil); Araujo, E.B. [Departamento de Fisica e Quimica, Universidade Estadual de Sao Paulo, Campus de Ilha Solteira, Ilha Solteira, SP (Brazil); Eiras, J.A. [Departamento de Fisica, Universidade Federal de Sao Carlos, Sao Carlos, SP (Brazil)

2001-08-20

A Raman study of structural changes in the Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} (PZT) system under hydrostatic pressures up to 5.0 GPa is presented. We observe that externally applied pressure induces several phase transitions in PZT ceramics among phases with orthorhombic (A{sub O}), rhombohedral low-temperature (R{sub LT}), and rhombohedral high-temperature (R{sub HT}) symmetries (all found in PZT at ambient pressure and room temperature). Each of the compositions investigated (0.02{<=}x{<=}0.14) exhibits a high-pressure phase with orthorhombic (O{sub I'}) symmetry. We further report a detailed study of the pressure dependence of Raman frequencies to elucidate the phase transitions and to provide a set of pressure coefficients for the high-pressure phases. (author)

Pressure-induced changes in the electronic structure of solids

International Nuclear Information System (INIS)

McMahan, A.K.

1985-07-01

A variety of high-pressure metalization and metal-semimetal transitions, crystallographic phase transitions, and equation of state and lattice vibrational anomalies are reviewed in terms of the concepts of electronic transition and pressure-induced loss of covalency. 46 refs., 10 figs

Pressure-induced irreversible metallization accompanying the phase transitions in S b2S3

Science.gov (United States)

Dai, Lidong; Liu, Kaixiang; Li, Heping; Wu, Lei; Hu, Haiying; Zhuang, Yukai; Yang, Linfei; Pu, Chang; Liu, Pengfei

2018-01-01

We have revealed S b2S3 to have two phase transitions and to undergo metallization using a diamond anvil cell at around 5.0, 15.0, and 34.0 GPa, respectively. These results were obtained on the basis of high-pressure Raman spectroscopy, temperature-dependent conductivity measurements, atomic force microscopy, high-resolution transmission electron microscopy, and first-principles calculations. The first phase transition at ˜5.0 GPa is an isostructural phase transition, which is manifested in noticeable changes in five Raman-active modes and the slope of the conductivity because of a change in the electronic structure. The second pressure-induced phase transition was characterized by a discontinuous change in the slope of conductivity and a new low-intensity Raman mode at ˜15.0 GPa . Furthermore, a semiconductor-to-metal transition was found at ˜34.0 GPa , which was accompanied by irreversible metallization, and it could be attributed to the permanently plastic deformation of the interlayer spacing. This high-pressure behavior of S b2S3 will help us to understand the universal crystal structure evolution and electrical characteristics for A2B3 -type compounds, and to facilitate their application in electronic devices.

High pressure structural phase transition of neodymium mono pnictides

International Nuclear Information System (INIS)

Pagare, Gitanjali; Ojha, P.; Sanyal, S.P.; Aynyas, Mahendra

2007-01-01

We have investigated theoretically the high-pressure structural phase transition of two neodymium mono NdX (X=As, Sb) using an interionic potential theory with necessary modification to include the effect of Coulomb screening by the delocalized f electrons of Nd ion. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to body centered tetragonal (BCT) at 27 GPa and 15.3 GPa respectively. We also calculated the Nd-Nd distance as a function of pressure. (author)

Pressure-induced chemistry in a nitrogen-hydrogen host-guest structure

Science.gov (United States)

Spaulding, Dylan K.; Weck, Gunnar; Loubeyre, Paul; Datchi, Fréderic; Dumas, Paul; Hanfland, Michael

2014-12-01

New topochemistry in simple molecular systems can be explored at high pressure. Here we examine the binary nitrogen/hydrogen system using Raman spectroscopy, synchrotron X-ray diffraction, synchrotron infrared microspectroscopy and visual observation. We find a eutectic-type binary phase diagram with two stable high-pressure van der Waals compounds, which we identify as (N2)6(H2)7 and N2(H2)2. The former represents a new type of van der Waals host-guest compound in which hydrogen molecules are contained within channels in a nitrogen lattice. This compound shows evidence for a gradual, pressure-induced change in bonding from van der Waals to ionic interactions near 50 GPa, forming an amorphous dinitrogen network containing ionized ammonia in a room-temperature analogue of the Haber-Bosch process. Hydrazine is recovered on decompression. The nitrogen-hydrogen system demonstrates the potential for new pressure-driven chemistry in high-pressure structures and the promise of tailoring molecular interactions for materials synthesis.

Structural relative stabilities and pressure-induced phase transitions for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu)

Energy Technology Data Exchange (ETDEWEB)

Kong Bo, E-mail: kong79@yeah.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zhang Lin, E-mail: zhanglinbox@263.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); Chen Xiangrong [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zeng Tixian [College of Physics and Electronic Information, China West Normal University, Nanchong 637002 (China); Cai Lingcang [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)

2012-06-15

The structures, structural relative stabilities, pressure-induced phase transitions, and equations of state for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) are systematically studied using ab initio calculations under a core state model (CSM). The obtained ground-state parameters, such as lattice constants and bulk modulus, agree well with the available data. Among the P6{sub 3}/mm, P3-bar c1, and P6{sub 3}cm structures, the P6{sub 3}cm structure is found to be the most stable structure for lanthanide trihydride via the comparison of the calculated total energies. With the help of Birch-Murnaghan equation of state, the structural transitions from hexagonal to cubic for REH{sub 3} (RE=Sm, Gd, Ho, Er, and Lu) under pressure are affirmed; especially, the similar behavior of REH{sub 3} (RE= Tb, Dy, and Tm) is reasonably predicted for the first time by this means. For the transitions, the repulsive interactions of H-H atoms may play an important role in terms of the analysis of the structures in the vicinity of the theoretical phase transition.

Incorporation of uranium in pyrochlore oxides and pressure-induced phase transitions

Energy Technology Data Exchange (ETDEWEB)

Zhang, F.X., E-mail: zhangfx@umich.edu [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Lang, M.; Tracy, C.; Ewing, R.C. [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Gregg, D.J.; Lumpkin, G.R. [Institute of Materials Engineering, ANSTO, Locked Bag 2001, Kirrawee DC 2232, NSW (Australia)

2014-11-15

Uranium-doped gadolinium zirconates with pyrochlore structure were studied at ambient and high-pressure conditions up to 40 GPa. The bonding environment of uranium in the structure was determined by x-ray photoelectron and Raman spectroscopies and x-ray diffraction. The uranium valence for samples prepared in air is mainly U{sup 6+}, but U{sup 4+} is present in pyrochlores fabricated in an argon atmosphere. Rietveld refinement of the XRD pattern suggests that uranium ions in pyrochlores are on the 16d site in 6-fold coordination with oxygen. At pressures greater than 22 GPa, the pyrochlore structure transformed to a cotunnite-type phase. The cotunnite high-pressure phase transformed to a defect fluorite structure on the release of pressure. - Graphical abstract: In U-bearing pyrochlore, U ions mainly occupy the 16d site and replace the smaller Zr{sup 4+}, part of the oxygen will occupy the 8b site, which is empty to most pyrochlores. At pressure of 22 GPa, the pyrochlore lattice is not stable and transforms to a cotunnite-type structure. The high-pressure structure is not stable and transform to a fluorite or back to the pyrochlore structure when pressure is released. - Highlights: • We found that U ions mainly occupy the smaller cation site in U-bearing pyrochlore. • Pyrochlore structure is not stable at pressure of more than 20 GPa. • The quenched sample has a pyrochlore or a disordered fluorite structure.

Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Behler, Joerg [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, 44780 Bochum (Germany); Martonak, Roman [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynska dolina F2, 84248 Bratislava (Slovakia); Donadio, Davide [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Department of Chemistry, UC Davis, One Shields Ave., Davis, CA 95616 (United States); Parrinello, Michele [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland)

2008-12-15

We present a combination of the metadynamics method for the investigation of pressure-induced phase transitions in solids with a neural network representation of high-dimensional density-functional theory (DFT) potential-energy surfaces. In a recent illustration of the method for the complex high-pressure phase diagram of silicon[Behler et al., Phys. Rev. Lett. 100, 185501 (2008)] we have shown that the full sequence of phases can be reconstructed by a series of subsequent simulations. In the present paper we give a detailed account of the underlying methodology and discuss the scope and limitations of the approach, which promises to be a valuable tool for the investigation of a variety of inorganic materials. The method is several orders of magnitude faster than a direct coupling of metadynamics with electronic structure calculations, while the accuracy is essentially maintained, thus providing access to extended simulations of large systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Pressure-induced phase transition of 1-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6

Science.gov (United States)

Takekiyo, Takahiro; Hatano, Naohiro; Imai, Yusuke; Abe, Hiroshi; Yoshimura, Yukihiro

2011-03-01

We have investigated the pressure-induced Raman spectral change of 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) using Raman spectroscopy. The relative Raman intensity at 590 cm-1 of the CH2 rocking band assigned to the gauche conformer of the NCCC dihedral angle of the butyl group in the [bmim]+ cation increases when the pressure-induced liquid-crystalline phase transition occurs, while that at 610 cm-1 assigned to the trans conformer decreases. Our results show that the high-pressure phase transition of [bmim][PF6] causes the increase of the gauche conformer of the [bmim]+ cation.

X-ray diffraction study on pressure-induced phase transformations and the equation of state of ZnGa{sub 2}Te{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia (Spain); Kumar, R. S. [High Pressure Science and Engineering Center, Department of Physics and Astronomy, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4002 (United States); Gomis, O. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Manjón, F. J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Ursaki, V. V.; Tiginyanu, I. M. [Institute of Applied Physics, Academy of Sciences of Moldova, 2028 Chisinau (Moldova, Republic of)

2013-12-21

We report on high-pressure x-ray diffraction measurements up to 19.8 GPa in zinc digallium telluride (ZnGa{sub 2}Te{sub 4}) at room temperature. An irreversible structural phase transition takes place at pressures above 12.1 GPa and upon decompression a third polymorph of ZnGa{sub 2}Te{sub 4} was recovered as a metastable phase at pressures below 2.9 GPa. Rietveld refinements were carried out for the three detected polymorphs, being their possible crystal structures reported. The axial compressibilities for the low-pressure phase of ZnGa{sub 2}Te{sub 4} have been determined as well as the equation of state of the low- and high-pressure phases. The reported results are compared with those available in the literature for related compounds. Pressure-induced coordination changes and transition mechanisms are also discussed.

Pressure induced phase transition in HfTiO4

International Nuclear Information System (INIS)

Mishra, A.K.; Garg, Nandini; Sharma, Surinder M.; Panneerselvam, G.

2012-01-01

Hafnium titanate is a low thermal expansion ceramic with a very good absorption cross section for thermal neutrons and a high refractoriness, thus making it a desirable nuclear material. At ambient conditions it crystallizes with the orthorhombic structure (space group Pbcn). The material properties of this ceramic have been studied as a function of temperature. However, apart from a lone shock study several decades ago there is no study at static high pressure on this compound. Since this ceramic is used as control rods in nuclear reactors it is important to understand its phase stability at different thermodynamic conditions. Therefore to understand the high pressure behaviour of hafnium titanate we have carried out diamond anvil cell based X-ray diffraction studies up to ∼20 GPa. The studies on this ceramic show that its structure is stable till 11 GPa. However, at ∼11.7 GPa appearance of new diffraction peaks indicate that it undergoes a structural phase transition to a low symmetry structure

Chemical and Hydrostatic Pressure in Natrolites: Pressure Induced Hydration of an Aluminogermanate Natrolite

International Nuclear Information System (INIS)

Lee, Y.; Kao, C.; Seoung, D.H.; Bai, J.; Kao, C.C.; Parise, J.B.; Vogt, T.

2010-01-01

The ambient structure and pressure-induced structural changes of a synthetic sodium aluminogermanate with a natrolite (NAT) framework topology (Na-AlGe-NAT) were characterized by using Rietveld refinements of high-resolution synchrotron X-ray powder diffraction data at ambient and high pressures. Unlike a previously established model for Na 8 Al 8 Ge 12 O 40 · 8H 2 O based on a single-crystal study, the ambient structure of the Na-AlGe-NAT is found to adopt a monoclinic space group Cc (or Fd) with a ca. 6% expanded unit cell. The refined ambient structure of Na 8 Al 8 Ge 12 O 40 · 12H 2 O indicates an increased water content of 50%, compared to the single-crystal structure. The unit-cell volume and water-content relationships observed between the two Na-AlGe-NAT structures at ambient conditions with 8 and 12 H 2 O respectively seem to mirror the ones found under hydrostatic pressure between the Na 8 Al 8 Ge 12 O 40 · 8H 2 O and the parantrolite phase Na 8 Al 8 Ge 12 O 40 · 12H 2 O. Under hydrostatic pressures mediated by a pore-penetrating alcohol and water mixture, the monoclinic Na-AlGe-NAT exhibits a gradual decrease of the unit-cell volume up to ca. 2.0 GPa, where the unit-cell volume then contracts abruptly by ca. 4.6%. This is in marked contrast to what is observed in the Na-AlSi-NAT and Na-GaSi-NAT systems, where one observes a pressure-induced hydration and volume expansion due to the auxetic nature of the frameworks. Above 2 GPa, the monoclinic phase of Na-AlGe-NAT transforms into a tetragonal structure with the unit-cell composition of Na 8 Al 8 Ge 12 O 40 · 16H 2 O, revealing pressure-induced hydration and a unit cell volume contraction. Unlike in the Na-Al,Si-paranatrolite phase, however, the sodium cations in the Na-AlGe-NAT maintain a 6-fold coordination in the monoclinic structure and only become 7-fold coordinated at higher pressures in the tetragonal structure. When comparing the pressure-induced hydration in the observed natrolite

Density-functional theory study of the pressure-induced phase transition in hydronitrogen compound N{sub 4}H{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhang, Ning-Chao; Sun, Yan-Yun; Zhang, Ming-Jian; Liu, Fu-Sheng [Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, 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)

2014-03-01

Using first-principles density-functional theory, we have investigated the pressure-induced phase transition in hydronitrogen compound N{sub 4}H{sub 4} and discussed the potential tetragonal structure. We find that tetragonal structure with P4{sub 2}/n space group is mechanically stable and ductile. The thermodynamic stability of Pmna>P1{sup ¯}>P4{sub 2}/n>P2{sub 1}/m has been obtained. With increasing pressure, the phase transition pressures of T{sub Pmna→P4{sub 2/n}}, T{sub P4{sub 2/n→Pmna}}, T{sub Pmna→P1{sup ¯}} and T{sub P1{sup ¯}→P2{sub 1/m}} are 5.6, 15.0, 30.0 and 69.2 GPa, respectively, which are in agreement with the available data. Moreover, the mechanical stability of four structures under pressure has been analyzed.

Pressure-induced drastic structural change in liquid CdTe

International Nuclear Information System (INIS)

Kinoshita, T.; Hattori, T.; Narushima, T.; Tsuji, K.

2005-01-01

We investigate the structure of liquid CdTe at pressures up to 6 GPa by synchrotron x-ray diffraction. The structure factor, S(Q), and the pair distribution function, g(r), change drastically within a small pressure interval of about 1 GPa (between 1.8 and 3 GPa). The S(Q),g(r), and other structural parameters, such as the average coordination number, CN, and the ratios of peak positions in S(Q) or g(r), reveal that the change originates from the pressure-induced modification in the local structure from the zinc-blende-like form into the rocksaltlike one. The liquid CdTe shows a high-pressure behavior similar to that in the crystalline counterpart in terms of the sharpness of the structural change and the high-pressure sequence in the local structure

Pressure-induced decoupling of the order-disorder and displacive contributions to the phase transition in diguanidinium tetrachlorostannate

DEFF Research Database (Denmark)

Szafranski, M.; Ståhl, Kenny

2000-01-01

The crystals of diguanidinium tetrachlorostannate [C(NH2)(3)](2)(+).SnCl4-2, were studied by single-crystal x-ray diffraction at various temperatures and by calorimetric and dielectric measurements at ambient and high hydrostatic pressures. At room temperature the crystal structure is orthorhombic......) cations. At ambient pressure the crystals undergo two first-order phase transitions at 354.8 and 395.4 K. The former, between two orthorhombic phases (Pbca --> Cmca), is characterized by antiphase displacement of the double sheets along the b direction of the low-temperature unit cell which is coupled...... to dynamical disordering of G(2) and transformation of its hydrogen bonding scheme. At elevated pressures the coupling between the displacive and order-disorder contributions is modified and its breaking near a triple point at 180 MPa and 270 K results in a pressure-induced phase observed between Pbca and Cmca...

High-pressure phase transitions of deep earth materials

International Nuclear Information System (INIS)

Hirose, Kei

2009-01-01

Recent developments in synchrotron XRD measurements combined with laser-heated diamond-anvil cell (LHDAC) techniques have enabled us to search for a novel phase transition at extremely high pressure and temperature. A phase transition from MgSiO 3 perovskite to post-perovskite was discovered through a drastic change in XRD patterns above 120 GPa and 2500 K, corresponding to the condition in the lowermost mantle (Murakami et al., 2004; Oganov and Ono, 2004). A pressure-induced phase transformation from ABO 3 -type perovskite to any denser structures was not known at that time. This new MgSiO 3 polymorph called post-perovskite has an orthorhombic symmetry (space group: Cmcm) with a sheet-stacking structure. The Mg site in post-perovskite is smaller than that in perovskite, which results in a volume reduction by 1.0-1.5% from perovskite structure. The electrical conductivity of post-perovskite is higher by three orders of magnitude than that of perovskite at similar pressure range (Ohta et al., 2008). This is likely due to a shorter Fe-Fe distance in post-perovskite structure, while conduction mechanism is yet to be further examined. Phase transition boundary between perovskite and post-perovskite has been determined in a wide temperature range up to 4400 K at 170 GPa (Tateno et al., 2008). Phase relations of Fe alloys have been also studied at core pressures (>135 GPa), although the generation of high temperature is more difficult at higher pressures. A new high-pressure B2 phase of B2 phase of FeS was recently discovered above 180 GPa (Sata et al., 2008). The Fe-Ni alloys have a wide pressure-temperature stability field of fcc phase at the core pressure range, depending on the Ni content (Kuwayama et al., 2008). (author)

The effect of high non-hydrostatic pressure on III-V semiconductors: zinc blende to wurtzite structural phase transition and multiphase generation

International Nuclear Information System (INIS)

Pizani, P S; Jasinevicius, R G

2014-01-01

Raman scattering was employed to study structural phase transitions of InSb, GaSb and GaAs induced by highly non-hydrostatic pressures applied by mechanical impact, in which high compression/decompression rates are imposed to the sample. The results showed that is possible to produce several structural phases localized in different micrometric regions of the same sample: the zinc blende to possibly wurtzite structural phase transition and the generation of a multiphase state.

Pressure-induced structural change in liquid GaIn eutectic alloy

DEFF Research Database (Denmark)

Yu, Q.; Ahmad, A. S.; Ståhl, Kenny

2017-01-01

Synchrotron x-ray diffraction reveals a pressure induced crystallization at about 3.4 GPa and a polymorphic transition near 10.3 GPa when compressed a liquid GaIn eutectic alloy up to ~13 GPa at room temperature in a diamond anvil cell. Upon decompression, the high pressure crystalline phase...

Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

Science.gov (United States)

Rahman, S.; Saqib, Hajra; Zhang, Jinbo; Errandonea, D.; Menéndez, C.; Cazorla, C.; Samanta, Sudeshna; Li, Xiaodong; Lu, Junling; Wang, Lin

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.

Pressure induced magneto-structural phase transitions in layered RMn2X2 compounds (invited)

International Nuclear Information System (INIS)

Kennedy, Shane; Wang, Jianli; Campbell, Stewart; Hofmann, Michael; Dou, Shixue

2014-01-01

We have studied a range of pseudo-ternaries derived from the parent compound PrMn 2 Ge 2 , substituting for each constituent element with a smaller one to contract the lattice. This enables us to observe the magneto-elastic transitions that occur as the Mn-Mn nearest neighbour distance is reduced and to assess the role of Pr on the magnetism. Here, we report on the PrMn 2 Ge 2−x Si x , Pr 1−x Y x Mn 2 Ge 2 , and PrMn 2−x Fe x Ge 2 systems. The pressure produced by chemical substitution in these pseudo-ternaries is inherently non-uniform, with local pressure variations dependent on the local atomic distribution. We find that concentrated chemical substitution on the R or X site (e.g., in Pr 0.5 Y 0.5 Mn 2 Ge 2 and PrMn 2 Ge 0.8 Si 1.2 ) can produce a separation into two distinct magnetic phases, canted ferromagnetic and canted antiferromagnetic, with a commensurate phase gap in the crystalline lattice. This phase gap is a consequence of the combination of phase separation and spontaneous magnetostriction, which is positive on transition to the canted ferromagnetic phase and negative on transition to the canted antiferromagnetic phase. Our results show that co-existence of canted ferromagnetic and antiferromagnetic phases depends on chemical pressure from the rare earth and metalloid sites, on local lattice strain distributions and on applied magnetic field. We demonstrate that the effects of chemical pressure bear close resemblance to those of mechanical pressure on the parent compound

High pressure phase transformations revisited

Science.gov (United States)

Levitas, Valery I.

2018-04-01

High pressure phase transformations play an important role in the search for new materials and material synthesis, as well as in geophysics. However, they are poorly characterized, and phase transformation pressure and pressure hysteresis vary drastically in experiments of different researchers, with different pressure transmitting media, and with different material suppliers. Here we review the current state, challenges in studying phase transformations under high pressure, and the possible ways in overcoming the challenges. This field is critically compared with fields of phase transformations under normal pressure in steels and shape memory alloys, as well as plastic deformation of materials. The main reason for the above mentioned discrepancy is the lack of understanding that there is a fundamental difference between pressure-induced transformations under hydrostatic conditions, stress-induced transformations under nonhydrostatic conditions below yield, and strain-induced transformations during plastic flow. Each of these types of transformations has different mechanisms and requires a completely different thermodynamic and kinetic description and experimental characterization. In comparison with other fields the following challenges are indicated for high pressure phase transformation: (a) initial and evolving microstructure is not included in characterization of transformations; (b) continuum theory is poorly developed; (c) heterogeneous stress and strain fields in experiments are not determined, which leads to confusing material transformational properties with a system behavior. Some ways to advance the field of high pressure phase transformations are suggested. The key points are: (a) to take into account plastic deformations and microstructure evolution during transformations; (b) to formulate phase transformation criteria and kinetic equations in terms of stress and plastic strain tensors (instead of pressure alone); (c) to develop multiscale continuum

High pressure phase transformations revisited.

Science.gov (United States)

Levitas, Valery I

2018-04-25

High pressure phase transformations play an important role in the search for new materials and material synthesis, as well as in geophysics. However, they are poorly characterized, and phase transformation pressure and pressure hysteresis vary drastically in experiments of different researchers, with different pressure transmitting media, and with different material suppliers. Here we review the current state, challenges in studying phase transformations under high pressure, and the possible ways in overcoming the challenges. This field is critically compared with fields of phase transformations under normal pressure in steels and shape memory alloys, as well as plastic deformation of materials. The main reason for the above mentioned discrepancy is the lack of understanding that there is a fundamental difference between pressure-induced transformations under hydrostatic conditions, stress-induced transformations under nonhydrostatic conditions below yield, and strain-induced transformations during plastic flow. Each of these types of transformations has different mechanisms and requires a completely different thermodynamic and kinetic description and experimental characterization. In comparison with other fields the following challenges are indicated for high pressure phase transformation: (a) initial and evolving microstructure is not included in characterization of transformations; (b) continuum theory is poorly developed; (c) heterogeneous stress and strain fields in experiments are not determined, which leads to confusing material transformational properties with a system behavior. Some ways to advance the field of high pressure phase transformations are suggested. The key points are: (a) to take into account plastic deformations and microstructure evolution during transformations; (b) to formulate phase transformation criteria and kinetic equations in terms of stress and plastic strain tensors (instead of pressure alone); (c) to develop multiscale continuum

Pressure-induced transition in Tl2MoO4

International Nuclear Information System (INIS)

Machon, Denis; Friese, Karen; Breczewski, Tomasz; Grzechnik, Andrzej

2010-01-01

Tl 2 MoO 4 has been studied under high-pressure by X-ray diffraction, Raman spectroscopy, and optical absorption measurements. A first-order phase transition is observed at 3.5±0.5 GPa. The nature (ordered vs. disordered) of the high-pressure phase strongly depends on the local hydrostatic conditions. Optical absorption measurements tend to show that this transition is concomitant with an electronic structure transformation. Prior to the transition, single crystal X-ray diffraction shows that pressure induces interactions between MoO 4 fragments and the Mo coordination number tends to increase. In addition, the stereoactivity of the lone-pair electrons on the three symmetrically independent Tl-sites is not uniform; while for two sites the stereoactivity decreases with increasing pressures for the third site the stereoactivity increases. - Graphical Abstract: (up) Structural evolutions of Tl 2 MoO 4 in the low-pressure phase. (Down) Optical properties of the high-pressure phase as a function of pressure. Display Omitted

Pressure induced phase transition in Pb6Bi2S9

DEFF Research Database (Denmark)

Olsen, Lars Arnskov; Friese, Karen; Makovicky, Emil

2011-01-01

consists of two types of moduli with SnS/TlI archetype structure in which the Pb and Bi lone pairs are strongly expressed. The mechanism of the phase transition is described in detail and the results are compared to the closely related phase transition in Pb3Bi2S6 (lillianite).......The crystal structure of Pb6Bi2S9 is investigated at pressures between 0 and 5.6 GPa with X-ray diffraction on single-crystals. The pressure is applied using diamond anvil cells. Heyrovskyite (Bbmm, a = 13.719(4) Å, b = 31.393(9) Å, c = 4.1319(10) Å, Z = 4) is the stable phase of Pb6Bi2S9...... at ambient conditions and is built from distorted moduli of PbS-archetype structure with a low stereochemical activity of the Pb2+ and Bi3+ lone electron pairs. Heyrovskyite is stable until at least 3.9 GPa and a first-order phase transition occurs between 3.9 and 4.8 GPa. A single-crystal is retained after...

Structural changes induced by high-pressure processing in micellar casein and milk protein concentrates.

Science.gov (United States)

Cadesky, Lee; Walkling-Ribeiro, Markus; Kriner, Kyle T; Karwe, Mukund V; Moraru, Carmen I

2017-09-01

Reconstituted micellar casein concentrates and milk protein concentrates of 2.5 and 10% (wt/vol) protein concentration were subjected to high-pressure processing at pressures from 150 to 450 MPa, for 15 min, at ambient temperature. The structural changes induced in milk proteins by high-pressure processing were investigated using a range of physical, physicochemical, and chemical methods, including dynamic light scattering, rheology, mid-infrared spectroscopy, scanning electron microscopy, proteomics, and soluble mineral analyses. The experimental data clearly indicate pressure-induced changes of casein micelles, as well as denaturation of serum proteins. Calcium-binding α S1 - and α S2 -casein levels increased in the soluble phase after all pressure treatments. Pressurization up to 350 MPa also increased levels of soluble calcium and phosphorus, in all samples and concentrations, whereas treatment at 450 MPa reduced the levels of soluble Ca and P. Experimental data suggest dissociation of calcium phosphate and subsequent casein micelle destabilization as a result of pressure treatment. Treatment of 10% micellar casein concentrate and 10% milk protein concentrate samples at 450 MPa resulted in weak, physical gels, which featured aggregates of uniformly distributed, casein substructures of 15 to 20 nm in diameter. Serum proteins were significantly denatured by pressures above 250 MPa. These results provide information on pressure-induced changes in high-concentration protein systems, and may inform the development on new milk protein-based foods with novel textures and potentially high nutritional quality, of particular interest being the soft gel structures formed at high pressure levels. The Authors. Published by the Federation of Animal Science Societies and Elsevier Inc. on behalf of the American Dairy Science Association®. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/3.0/).

Theoretical studies of the pressure-induced phase transition and elastic properties of BeS

Energy Technology Data Exchange (ETDEWEB)

Ji, Xu [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Yu, Yang, E-mail: yuyang@scu.edu.cn [Department of Logistics Management, Sichuan University, Chengdu 610065 (China); Ji, Junyi [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China); Chen, Jianjun; Liu, Daijun [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China)

2015-02-25

Highlights: • Transition pressure from B3 to B8 of BeS is 58.86 GPa. • Elastic properties of BeS under pressure are predicted for the first time. • Elastic moduli of BeS increase monotonically with increasing pressure. • Elastic anisotropy of BeS has been investigated. - Abstract: First-principles calculations were performed to investigate the structural, electronic and elastic properties of BeS in both B3 and B8 structures. The structural phase transition from B3 to B8 occurs at 58.86 GPa with a volume decrease of 10.74%. The results of the electronic band structure show that the energy gap is indirect for B3 and B8 phases. The pressure dependence of the direct and indirect band gaps for BeS has been investigated. Especially, the elastic constants of B8 BeS under high pressure have been studied for the first time. The mechanical stability of the two phases has been discussed based on the pressure dependence of the elastic constants. In addition, the pressure dependence of bulk modulus, shear modulus, Young’s modulus, elastic wave velocities and brittle–ductile behavior of BeS are all successfully obtained. Finally, the elastic anisotropy has been investigated by using two different methods.

Prediction of pressure induced structural phase transitions and internal mode frequency changes in solid N2+

International Nuclear Information System (INIS)

Etters, R.D.; Kobashi, K.; Chandrasekharan, V.

1983-01-01

A rhombohedral distortion of the Pm3n structure is introduced which shows that a low temperature phase transition occurs from P4 2 /mnm into the R3c calcite structure at P approx. = 19.2 kbar with a volume change of 0.125 cm 3 /mole. This transition agrees with recent Raman scattering measurements. Another transition from R3c into R3m is predicted at P approx. = 67.5 kbar, with a volume change of 0.1 cm 3 /mole. The pressure dependence of the intramolecular mode frequencies for the R3c structure is in reasonably good agreement with the two main branches observed experimentally

Electronic structure and high pressure phase transition in LaSb and CeSb

International Nuclear Information System (INIS)

Mathi Jaya, S.; Sanyal, S.P.

1992-09-01

The electronic structure and high pressure structural phase transition in cerium and lanthanum antimonides have been investigated using the tight binding LMTO method. The calculation of total energy reveals that the simple tetragonal structure is found to be stable at high pressures for both the compounds. In the case of LaSb, the calculated value of the equilibrium cell volume and the cell volume at which phase transition occurs are found to have a fairly good agreement with the experimental results. However, in the case of CeSb, the agreement is not as good as in LaSb. We also predicted the most favoured c/a value in the high pressure phase (simple tetragonal) for these compounds. Further we present the calculated results on the electronic structure of these systems at the equilibrium as well as at the reduced cell volumes. (author). 8 refs, 11 figs, 1 tab

Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory

International Nuclear Information System (INIS)

Popescu, C; Garg, Alka B; Errandonea, D; Sans, J A; Rodriguez-Hernández, P; Radescu, S; Muñoz, A; Achary, S N; Tyagi, A K

2016-01-01

The compression behavior of zircon-type samarium orthovanadate, SmVO 4 , has been investigated using synchrotron-based powder x-ray diffraction and ab initio calculations of up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. The crystal structure of the high-pressure phase and the equations of state for the zircon- and scheelite-type phases have been determined. Various compressibilities, such as the bulk, axial and bond compressibilities, estimated from the experimental data are found to be in good agreement with the results obtained from theoretical calculations. The calculated elastic constants show that the zircon structure becomes mechanically unstable beyond the transition pressure. Overall there is good agreement between the experimental and theoretical findings. (paper)

Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

Energy Technology Data Exchange (ETDEWEB)

Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K. [UAB

2017-10-01

The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by angle dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.

Pressure-induced changes in the electronic structure of americium metal

Science.gov (United States)

Söderlind, Per; Moore, K. T.; Landa, A.; Sadigh, B.; Bradley, J. A.

2011-08-01

We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating the presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a nontrivial fashion on 5f-band position and occupation relative to the spd valence bands.

Shear induced phase transition in PbO under high pressure

International Nuclear Information System (INIS)

Giefers, Hubertus; Porsch, Felix

2007-01-01

We have studied the structural behavior of lead monoxide (PbO) as a function of pressure via angular dispersive X-ray diffraction employing two different pressure transmitting media that were quasi-hydrostatic (N 2 ) and non-hydrostatic (MgO), respectively. Besides litharge (α-PbO) and massicot (β-PbO), which are both stable at ambient pressure, there is an orthorhombic γ-PbO phase which appears upon application of pressure to α-PbO. We have found that the orthorhombic γ-PbO phase is favored by shear stress under non-hydrostatic conditions. α-PbO shows strong anisotropy in compressibility. The a-axis is rather incompressible with a linear stiffness coefficient of K a0 =540(30) GPa whereas the c-axis stiffness is K c0 =25(1) GPa. The bulk modulus of α-PbO is K 0 =23.1(3) GPa and its derivative K 0 ' =7.0(3)

Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

Science.gov (United States)

Tang, Ruilian; Li, Yan; Xie, Shengyi; Li, Nana; Chen, Jiuhua; Gao, Chunxiao; Zhu, Pinwen; Wang, Xin

2016-01-01

Raman spectroscopy, synchrotron angle-dispersive X-ray diffraction (ADXRD), first-principles calculations, and electrical resistivity measurements were carried out under high pressure to investigate the structural stability and electrical transport properties of metavanadate MgV2O6. The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest pressure. This structural phase transition was induced by the enhanced distortions of MgO6 octahedra and VO6 octahedra under high pressure. Furthermore, the electrical resistivity decreased with pressure but exhibited different slope for these two phases, indicating that the pressure-induced structural phase transitions of MgV2O6 was also accompanied by the obvious changes in its electrical transport behavior. PMID:27924843

Two-phase flow induced parametric vibrations in structural systems

International Nuclear Information System (INIS)

Hara, Fumio

1980-01-01

This paper is divided into two parts concerning piping systems and a nuclear fuel pin system. The significant experimental results concerning the random vibration induced in an L-shaped pipe by air-water two-phase flow and the theoretical analysis of the vibration are described in the first part. It was clarified for the first time that the parametric excitation due to the periodic changes of system mass, centrifugal force and Coriolis force was the mechanism of exciting the vibration. Moreover, the experimental and theoretical analyses of the mechanism of exciting vibration by air-water two-phase flow in a straight, horizontal pipe were carried out, and the first natural frequency of the piping system was strongly related to the dominant frequency of void signals. The experimental results on the vibration of a nuclear fuel pin model in parallel air-water two-phase flow are reported in the latter part. The relations between vibrational strain variance and two-phase flow velocity or pressure fluctuation, and the frequency characteristics of vibrational strain variance were obtained. The theoretical analysis of the dynamic interaction between air-water two-phase flow and a fuel pin structure, and the vibrational instability of fuel pins in alternate air and water slugs or in large bubble flow are also reported. (Kako, I.)

High pressure phase transition in Zr–Ni binary system: A first principle study

Energy Technology Data Exchange (ETDEWEB)

Mukherjee, Debojyoti, E-mail: debojyoti@barc.gov.in; Sahoo, B.D.; Joshi, K.D.; Gupta, Satish C.

2015-11-05

Total energy calculations have been performed on zirconium–nickel (with 50% nickel by atom) binary system to examine its structural stability under high pressure. The evolutionary structure search method in conjunction with density functional theory based projector augmented wave (PAW) method suggested that at zero pressure an orthorhombic phase with space group symmetry Cmcm is the lowest enthalpy structure, in agreement with the experiments. Further, it has been predicted that upon compression at ∼10 GPa, this structure will transform to a lower symmetry triclinic phase (space group P-1) which will remain stable up to ∼50 GPa, the maximum pressure of the present calculations. To support the results of our static lattice calculations, we performed lattice dynamic calculations also on Cmcm and P-1 structures. Lattice dynamic calculations correctly showed that at ambient condition the Cmcm phase is dynamically stable. Further, these calculations carried around the Cmcm to P-1 transition pressure predicted that the Cmcm phase will become unstable dynamically due to failure of acoustic zone boundary phonons, suggesting that the Cmcm to P-1 transition is phonon driven. For P-1 phase our calculations showed that this structure is dynamically stable not only at high pressures but also at ambient condition, indicating that at pressure lower than 10 GPa this phase could be a metastable structure. Further, we have calculated the elastic constants for both the phase at various pressures. - Highlights: • Pressure induced phonon driven orthorhombic to triclinic phase transformations in Zr–Ni binary system at ∼10 GPa. • Elastic and lattice dynamic stability of orthorhombic and triclinic phase. • Exploitation of evolutionary structure searching method to explore high pressure phase of Zr–Ni material.

Phase transitions in solids under high pressure

CERN Document Server

Blank, Vladimir Davydovich

2013-01-01

Phase equilibria and kinetics of phase transformations under high pressureEquipment and methods for the study of phase transformations in solids at high pressuresPhase transformations of carbon and boron nitride at high pressure and deformation under pressurePhase transitions in Si and Ge at high pressure and deformation under pressurePolymorphic α-ω transformation in titanium, zirconium and zirconium-titanium alloys Phase transformations in iron and its alloys at high pressure Phase transformations in gallium and ceriumOn the possible polymorphic transformations in transition metals under pressurePressure-induced polymorphic transformations in АIBVII compoundsPhase transformations in AIIBVI and AIIIBV semiconductor compoundsEffect of pressure on the kinetics of phase transformations in iron alloysTransformations during deformation at high pressure Effects due to phase transformations at high pressureKinetics and hysteresis in high-temperature polymorphic transformations under pressureHysteresis and kineti...

Structural phase stability of ThSb and ThAs under pressure

International Nuclear Information System (INIS)

Venkatasubramaniam, K.; Rajagopalan, M.; Palanivel, B.; Kalpana, G.

1997-01-01

The high-pressure behaviour of thorium monopnictides is of considerable interest as these systems exhibit structural phase transitions under pressure. At ambient conditions these compounds crystallize in the NaCl-type(B1) structure. Experiments show that with the application of pressure these compounds transform to the CsCl-type (B2) structure. ThSb and ThAs are found to exhibit B1-B2 transition in the pressure range between 9-12 GPa and 1826 GPa respectively. In this work, we present the electronic and high-pressure behaviour of ThAs and ThSb performed using the tight-binding linear muffin-tin orbital method. The total energies within the atomic sphere approximation were calculated as a function of volume for both the B1 and B2 structures. The total energy calculations reveal that both ThSb and ThAs are stable in the B1 structure at ambient conditions and undergo structural transition to the B2 structure at pressures 78 and 240 kbar respectively, which are in good agreement with the experimental values. The calculated values of equilibrium lattice parameter and the transition pressure are found to be in good agreement with the experimental results. (author)

Superconductivity in the unconventional high pressure phase bismuth-III

Energy Technology Data Exchange (ETDEWEB)

Semeniuk, Konstantin; Brown, Philip; Vasiljkovic, Aleksandar; Grosche, Malte [University of Cambridge (United Kingdom)

2015-07-01

One of the most surprising developments in high pressure research was the realisation that many elements assume very unexpected high pressure structures, described in terms of extremely large or even infinite unit cells. Elemental bismuth, which has been known to undergo a series of pressure induced structural transitions between 25 kbar and 80 kbar, is an interesting example: the intermediate pressure Bi-III phase has a complex 'host-guest' structure consisting of two incommensurate sublattices. Since the unit cell is infinitely large, the description of electronic and lattice excitations is problematic. Apart from its metallic character and the observation of superconductivity at low temperature, little is known about the electronic structure in this phase. We investigate the electrical resistivity within the metallic Bi-III phase under high hydrostatic pressure and in applied magnetic field using a piston cylinder cell. Superconductivity is observed below 7.1 K, and we extract the temperature dependence of the upper critical field, which exceeds 2 T at low temperature. The normal state resistivity exhibits an approximately linear temperature dependence. This could be attributed to strong scattering from low-lying excitations, as caused by an unusually soft phonon spectrum. The results suggest that strong coupling superconductivity arises within the host-guest structure of Bi-III out of an unusual electronic state.

Model of Structural Fragmentation Induced by High Pressure Torsion

Czech Academy of Sciences Publication Activity Database

Kratochvíl, J.; Kružík, Martin; Sedláček, R.

2010-01-01

Roč. 25, č. 1 (2010), s. 88-98 ISSN 1606-5131 Institutional research plan: CEZ:AV0Z10750506 Keywords : High-pressure torsion * intergranular glide * homogeneous deformation mode Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.649, year: 2010 http://library.utia.cas.cz/separaty/2010/MTR/kruzik-model of structural fragmentation induced by high pressure torsion.pdf

B1 to B2 structural phase transition in LiF under pressure

Science.gov (United States)

Jain, Aayushi; Dixit, R. C.

2018-05-01

In the last few decades the alkali halides emerged as crystals with useful applications and their high-pressure behaviour is the most intensively studied subject in high-pressure physics/chemistry, material science, and geosciences. Most alkali halides follow the B1 (NaCl-type)→B2 (CsCl-type) phase-transition route under pressure. In the present paper, we have investigated the characteristics of structural phase transition that occurred in Lithium Florid compound under high pressure. The transition pressure of B1-B2 was calculated using an effective interionic interaction potential (EIOP). The changes of the characteristics of crystals like, Gibbs free energy, cohesive energy, volume collapse, and lattice constant are calculated for the B1 and B2 structures. These data were compared with the available experimental and theoretical data.

Negative pressure driven phase transformation in Sr doped SmCoO₃.

Science.gov (United States)

Arshad Farhan, M; Javed Akhtar, M

2010-02-24

Atomistic computer simulation techniques based on energy minimization procedures are utilized for the structural investigation of perovskite-type SmCoO(3). A reliable potential model is derived which reproduces both cubic as well as orthorhombic phases of SmCoO(3). We observe a negative chemical pressure induced structural phase transformation from distorted perovskite (orthorhombic) to perfect perovskite (cubic) due to the substitution of Sr(2 + ) at the Sm(3 + ) sites. However, external hydrostatic pressure shows isotropic compression and no pressure-induced structural transformation is observed up to 100 GPa. To maintain the electroneutrality of the system, charge compensation is through oxygen vacancies which results in the brownmillerite-type structure. A defect model is proposed, which is consistent with experimental results. The solution energies for divalent and trivalent cations are also calculated. These results show that the cations having ionic radii less than 0.75 Å will occupy the Co sites and those with ionic radii larger than 0.75 Å will substitute at the Sm sites.

High-pressure structural and elastic properties of Tl₂O₃

Energy Technology Data Exchange (ETDEWEB)

Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others

2014-10-07

The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

Pressure-induced electronic phase separation of magnetism and superconductivity in CrAs.

Science.gov (United States)

Khasanov, Rustem; Guguchia, Zurab; Eremin, Ilya; Luetkens, Hubertus; Amato, Alex; Biswas, Pabitra K; Rüegg, Christian; Susner, Michael A; Sefat, Athena S; Zhigadlo, Nikolai D; Morenzoni, Elvezio

2015-09-08

The recent discovery of pressure (p) induced superconductivity in the binary helimagnet CrAs has raised questions on how superconductivity emerges from the magnetic state and on the mechanism of the superconducting pairing. In the present work the suppression of magnetism and the occurrence of superconductivity in CrAs were studied by means of muon spin rotation. The magnetism remains bulk up to p ≃ 3.5 kbar while its volume fraction gradually decreases with increasing pressure until it vanishes at p ≃ 7 kbar. At 3.5 kbar superconductivity abruptly appears with its maximum Tc ≃ 1.2 K which decreases upon increasing the pressure. In the intermediate pressure region (3.5 magnetic volume fractions are spatially phase separated and compete for phase volume. Our results indicate that the less conductive magnetic phase provides additional carriers (doping) to the superconducting parts of the CrAs sample thus leading to an increase of the transition temperature (Tc) and of the superfluid density (ρs). A scaling of ρs with Tc(3.2) as well as the phase separation between magnetism and superconductivity point to a conventional mechanism of the Cooper-pairing in CrAs.

A new high-pressure phase of Fe2SiO4 and the relationship between spin and structural transitions

Science.gov (United States)

Yamanaka, T.; Kyono, A.; Nakamoto, Y.; Kharlamova, S. A.; Struzhkin, V. V.; Gramsch, S.; Mao, H.; Hemley, R. J.

2013-12-01

O4. This new high-pressure phase reversibly transforms to the spinel structure under decompression. A Martensitic transformation of spinel slabs with translation vector [1/8 1/8 1/8] generates the I-Fe2SiO4 structure. The transition is induced by atomic displacements in the spinel structure, which generates the orthorhombic distortion resulting in I-Fe2SiO4 arrangement. A topotactic relation between spinel and I-Fe2SiO4 is suggested as the origin of this phase transition: Fe2SiO4 spinel at 34.8 GPa, Fd m, z = 8, a(spinel)= 7.894 Å I-Fe2SiO4 at 54.6 GPa, Imma,, z = 4, a= 5.543(1)Å, b=6.032(4)Å, c= 7.201(5)Å a = b = d(spnel 110) = 0.707107a (spinel) c= c(spinel) Compression along the [001] direction of the spinel structure and simultaneous elongation along the [110] direction results in the I-Fe2SiO4 arrangement. This transition is induced by the 20% shrinkage of ionic radius of Fe2+in the octahedral site at the low spin state.

Structural and electronic properties of carbon nanotubes under hydrostatic pressures

International Nuclear Information System (INIS)

Zhang Ying; Cao Juexian; Yang Wei

2008-01-01

We studied the structural and electronic properties of carbon nanotubes under hydrostatic pressures based on molecular dynamics simulations and first principles band structure calculations. It is found that carbon nanotubes experience a hard-to-soft transition as external pressure increases. The bulk modulus of soft phase is two orders of magnitude smaller than that of hard phase. The band structure calculations show that band gap of (10, 0) nanotube increases with the increase of pressure at low pressures. Above a critical pressure (5.70GPa), band gap of (10, 0) nanotube drops rapidly and becomes zero at 6.62GPa. Moreover, the calculated charge density shows that a large pressure can induce an sp 2 -to-sp 3 bonding transition, which is confirmed by recent experiments on deformed carbon nanotubes

Pressure-induced structural transformations and polymerization in ThC2

Science.gov (United States)

Guo, Yongliang; Yu, Cun; Lin, Jun; Wang, Changying; Ren, Cuilan; Sun, Baoxing; Huai, Ping; Xie, Ruobing; Ke, Xuezhi; Zhu, Zhiyuan; Xu, Hongjie

2017-04-01

Thorium-carbon systems have been thought as promising nuclear fuel for Generation IV reactors which require high-burnup and safe nuclear fuel. Existing knowledge on thorium carbides under extreme condition remains insufficient and some is controversial due to limited studies. Here we systematically predict all stable structures of thorium dicarbide (ThC2) under the pressure ranging from ambient to 300 GPa by merging ab initio total energy calculations and unbiased structure searching method, which are in sequence of C2/c, C2/m, Cmmm, Immm and P6/mmm phases. Among these phases, the C2/m is successfully observed for the first time via in situ synchrotron XRD measurements, which exhibits an excellent structural correspondence to our theoretical predictions. The transition sequence and the critical pressures are predicted. The calculated results also reveal the polymerization behaviors of the carbon atoms and the corresponding characteristic C-C bonding under various pressures. Our work provides key information on the fundamental material behavior and insights into the underlying mechanisms that lay the foundation for further exploration and application of ThC2.

Thermoelectric power and phase transitions in lanthanides under pressure up to 20 GPa

International Nuclear Information System (INIS)

Ovsyannikov, Sergey V.; Shchennikov, Vladimir V.; Goshchitskii, Boris N.

2007-01-01

Pressure dependencies of thermopower S of rare-earth metals (Ce and Pr) in a pressure P range of 0-20 GPa and at room temperature are reported. A non-monotonic behaviour of S(P) has been established both at pressure-induced phase transitions: fcc → modified fcc → monoclinic → tetragonal lattice for Ce, and double hexagonal close packed (dhcp) → fcc → modified fcc → monoclinic for Pr. S kept a positive sign for the all high-pressure phases mentioned. Simultaneous measurements of sample contraction have revealed anomalies in the vicinity of the transitions in qualitative agreement with diffraction volumetric data published before. The S(P) dependencies were analysed on the basis of the known results of electronic structure calculation for the Ce and Pr phases. An advantage was demonstrated of the thermopower method in the study of phase transitions and electronic structure of high-pressure phases

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

Directory of Open Access Journals (Sweden)

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.

Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study

International Nuclear Information System (INIS)

Devidas, T R; Chandra Shekar, N V; Sundar, C S; Chithaiah, P; Rao, C N R; Sorb, Y A; Bhadram, V S; Chandrabhas, N; Pal, K; Waghmare, U V

2014-01-01

Noting that BiI 3 and the well-known topological insulator (TI) Bi 2 Se 3 have the same high symmetry parent structures, and that it is desirable to find a wide-band gap TI, we determine here the effects of pressure on the structure, phonons and electronic properties of rhombohedral BiI 3 . We report a pressure-induced insulator-metal transition near 1.5 GPa, using high pressure electrical resistivity and Raman measurements. X-ray diffraction studies, as a function of pressure, reveal a structural peculiarity of the BiI 3 crystal, with a drastic drop in c/a ratio at 1.5 GPa, and a structural phase transition from rhombohedral to monoclinic structure at 8.8 GPa. Interestingly, the metallic phase, at relatively low pressures, exhibits minimal resistivity at low temperatures, similar to that in Bi 2 Se 3 . We corroborate these findings with first-principles calculations and suggest that the drop in the resistivity of BiI 3 in the 1–3 GPa range of pressure arises possibly from the appearance of an intermediate crystal phase with a lower band-gap and hexagonal crystal structure. Calculated Born effective charges reveal the presence of metallic states in the structural vicinity of rhombohedral BiI 3 . Changes in the topology of the electronic bands of BiI 3 with pressure, and a sharp decrease in the c/a ratio below 2 GPa, are shown to give rise to changes in the slope of phonon frequencies near that pressure. (paper)

Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

Science.gov (United States)

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-03-01

Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

Analysis of flow induced valve operation and pressure wave propagation for single and two-phase flow conditions

International Nuclear Information System (INIS)

Nagel, H.

1986-01-01

The flow induced valve operation is calculated for single and two-phase flow conditions by the fluid dynamic computer code DYVRO and results are compared to experimental data. The analysis show that the operational behaviour of the valves is not only dependent on the condition of the induced flow, but also the pipe flow can cause a feedback as a result of the induced pressure waves. For the calculation of pressure wave propagation in pipes of which the operation of flow induced valves has a considerable influence it is therefore necessary to have a coupled analysis of the pressure wave propagation and the operational behaviour of the valves. The analyses of the fast transient transfer from steam to two-phase flow show a good agreement with experimental data. Hence even these very high loads on pipes resulting from such fluid dynamic transients can be calculated realistically. (orig.)

Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate

Directory of Open Access Journals (Sweden)

Rulong Zhou

2014-03-01

Full Text Available Although CO_{2} and SiO_{2} both belong to group-IV oxides, they exhibit remarkably different bonding characteristics and phase behavior at ambient conditions. At room temperature, CO_{2} is a gas, whereas SiO_{2} is a covalent solid with rich polymorphs. A recent successful synthesis of the silicon-carbonate solid from the reaction between CO_{2} and SiO_{2} under high pressure [M. Santoro et al., Proc. Natl. Acad. Sci. U.S.A. 108, 7689 (2011] has resolved a long-standing puzzle regarding whether a Si_{x}C_{1−x}O_{2} compound between CO_{2} and SiO_{2} exists in nature. Nevertheless, the detailed atomic structure of the Si_{x}C_{1−x}O_{2} crystal is still unknown. Here, we report an extensive search for the high-pressure crystalline structures of the Si_{x}C_{1−x}O_{2} compound with various stoichiometric ratios (SiO_{2}:CO_{2} using an evolutionary algorithm. Based on the low-enthalpy structures obtained for each given stoichiometric ratio, several generic structural features and bonding characteristics of Si and C in the high-pressure phases are identified. The computed formation enthalpies show that the SiC_{2}O_{6} compound with a multislab three-dimensional (3D structure is energetically the most favorable at 20 GPa. Hence, a stable crystalline structure of the elusive Si_{x}C_{1−x}O_{2} compound under high pressure is predicted and awaiting future experimental confirmation. The SiC_{2}O_{6} crystal is an insulator with elastic constants comparable to typical hard solids, and it possesses nearly isotropic tensile strength as well as extremely low shear strength in the 2D plane, suggesting that the multislab 3D crystal is a promising solid lubricant. These valuable mechanical and electronic properties endow the SiC_{2}O_{6} crystal for potential applications in tribology and nanoelectronic devices, or as a stable solid-state form for CO_{2} sequestration.

Pressure-induced Td to 1T′ structural phase transition in WTe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yonghui [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Chen, Xuliang, E-mail: xlchen@hmfl.ac.cn, E-mail: zryang@issp.ac.cn; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Li, Nana [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Pan, Xingchen [National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093 (China); Song, Fengqi; Wang, Baigeng [National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China); Yang, Wenge [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); High Pressure Synergetic Consortium, Geophysical Laboratory, Carnegie Institution of Washington, Argonne, IL 60439 (United States); Yang, Zhaorong, E-mail: xlchen@hmfl.ac.cn, E-mail: zryang@issp.ac.cn [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China); Zhang, Yuheng [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China)

2016-07-15

WTe{sub 2} is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe{sub 2}. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T′ with space group of P2{sub 1}/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ∼20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

Phase transition and water incorporation into Eu2Sn2O7 pyrochlore at high pressure

Science.gov (United States)

Zhang, F. X.; Lang, M.; Ewing, R. C.

2016-04-01

Structural changes of europium stannate pyrochlore, Eu2Sn2O7, have been investigated at high pressures with in situ Raman spectroscopy, photoluminescence (PL), and synchrotron X-ray diffraction (XRD) techniques. The XRD measurements suggest that a pressure-induced phase transition starts at 34.4 GPa. The PL spectrum from Eu3+ cations also suggests a phase transition above 36 GPa. XRD analysis shows that the unit cell of the cubic phase deviates from the equation of state at pressures above 23.8 GPa. This is due to the incorporation of water from the pressure medium in the structure at high pressures, which is confirmed by optical spectroscopy measurements.

Pressure-Induced Polymerization of Acetylene: Structure-Directed Stereoselectivity and a Possible Route to Graphane.

Science.gov (United States)

Sun, Jiangman; Dong, Xiao; Wang, Yajie; Li, Kuo; Zheng, Haiyan; Wang, Lijuan; Cody, George D; Tulk, Christopher A; Molaison, Jamie J; Lin, Xiaohuan; Meng, Yufei; Jin, Changqing; Mao, Ho-Kwang

2017-06-01

Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Following this route produces a pure cis-isomer and more surprisingly, predicts that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C

Science.gov (United States)

Feng, Caihui; Shan, Jingfeng; Xu, Aoshu; Xu, Yang; Zhang, Meiguang; Lin, Tingting

2017-10-01

Trigonal yttrium hypocarbide (Y2C), crystallizing in a layered hR3 structure, is an intriguing quasi-two-dimensional electride metal with potential application for the next generation of electronics. By using an efficient structure search method in combination with first-principles calculations, we have extensively explored the phase transitions and electronic properties of Y2C in a wide pressure range of 0-200 GPa. Three structural transformations were predicted, as hR3 → oP12 → tI12 → mC12. Calculated pressures of phase transition are 20, 118, and 126 GPa, respectively. The high-pressure oP12 phase exhibits a three-dimensional extended C-Y network built up from face- and edge-sharing CY8 hendecahedrons, whereas both the tI12 and mC12 phases are featured by the presence of C2 units. No anionic electrons confined to interstitial spaces have been found in the three predicted high-pressure phases, indicating that they are not electrides. Moreover, Y2C is dynamically stable and also energetically stable relative to the decomposition into its elemental solids.

Phase transition of solid bismuth under high pressure

International Nuclear Information System (INIS)

Chen Hai-Yan; Xiang Shi-Kai; Yan Xiao-Zhen; Zhang Yi; Liu Sheng-Gang; Bi Yan; Zheng Li-Rong

2016-01-01

As a widely used pressure calibrator, the structural phase transitions of bismuth from phase I, to phase II, to phase III, and then to phase V with increasing pressure at 300 K have been widely confirmed. However, there are different structural versions for phase III, most of which are determined by x-ray diffraction (XRD) technology. Using x-ray absorption fine structure (XAFS) measurements combined with ab initio calculations, we show that the proposed incommensurate composite structure of bismuth of the three configurations is the best option. An abnormal continuous increase of the nearest-neighbor distance of phase III with elevated pressure is also observed. The electronic structure transformation from semimetal to metal is responsible for the complex behavior of structure transformation. (paper)

Structural properties of III-V zinc-blende semiconductors under pressure

International Nuclear Information System (INIS)

Froyen, S.; Cohen, M.L.

1983-01-01

The pseudopotential method within the local-density approximation is used to investigate the static and structural properties of some III-V compound semiconductors. Comparisons of calculated total energies as a function of volume and structure yield information about solid-solid phase transformations. At high pressures the results indicate that several metallic structures are lower in energy than the zinc-blende structure. From our results the compounds (AlP, AlAs, GaP, and GaAs) can be divided into two classes. In the Ga compounds, we find a pressure-induced phase transformation to either rocksalt, β-Sn, or NiAs, whereas in the Al compounds rocksalt and NiAs are stabilized with respect to β-Sn. All structures except zinc blende are metallic. We discuss the electronic structure of each phase and show how it relates to structural stability

Pressure-induced phase transition and octahedral tilt system change of Ba2BiSbO6

International Nuclear Information System (INIS)

Lufaso, Michael W.; Macquart, Rene B.; Lee, Yongjae; Vogt, Thomas; Loye, Hans-Conrad zur

2006-01-01

High-resolution X-ray synchrotron powder diffraction studies under high-pressure conditions are reported for the ordered double perovskite Ba 2 BiSbO 6 . Near 4GPa, the oxide undergoes a pressure-induced phase transition. The symmetry of the material changes during the phase transition from space group R3-bar to space group I2/m, which is consistent with a change in the octahedral tilting distortion from an a - a - a - type to a 0 b - b - type using the Glazer notation. A fit of the volume-pressure data using the Birch-Murnagaham equation of state yielded a bulk modulus of 144(8)GPa for the rhombohedral phase

The effect of crystallization pressure on macromolecular structure, phase evolution, and fracture resistance of nano-calcium carbonate-reinforced high density polyethylene

International Nuclear Information System (INIS)

Yuan, Q.; Yang, Y.; Chen, J.; Ramuni, V.; Misra, R.D.K.; Bertrand, K.J.

2010-01-01

We describe here phase evolution and structural changes that are induced when high density polyethylene (HDPE) containing dispersion of nano-calcium carbonate is isothermally crystallized in the pressure range of 0.1-100 MPa. To delineate and separate the effects of applied crystallization pressure from nanoparticle effects, a relative comparison is made between neat HDPE and HDPE containing nano-calcium carbonate under similar experimental conditions. X-ray diffraction studies point toward the evolution of monoclinic phase at high crystallization pressure together with the commonly observed orthorhombic phase of HDPE. Furthermore, the nucleation of monoclinic phase is promoted by nanoparticles even at low crystallization pressure. The equilibrium melting point is insignificantly influenced on the addition of nanoparticle, such that the crystallization pressure has no obvious effect. The strong thermodynamic interaction between nano-calcium carbonate and HDPE is supported by the shift in glass transition temperature and changes in the modification of absorption bands of HDPE in Fourier transform infrared (FTIR) spectrum. Furthermore, the reinforcement of HDPE with nano-calcium carbonate increases impact strength and alters the micromechanism from crazing-tearing in polyethylene to fibrillated fracture in polymer nanocomposite, such that the fibrillation increases with crystallization pressure.

A pressure-induced displacive phase transition in Tris(ethylenediamine) Nickel(II) nitrate

OpenAIRE

Cameron, C.A.; Allan, D.R.; Kamenev, K.V.; Moggach, S.A.; Murrie, M.; Parsons, S.

2014-01-01

[Ni(en)(3)] [NO3](2) undergoes a displacive phase transition from P6(3)22 at ambient pressure to a lower symmetry P6(1)22/P6(5)22 structure between 0.82 and 0.87 GPa, which is characterized by a tripling of the unit cell c-axis and the number of molecules per unit cell. The same transition has been previously observed at 108 K. The application of pressure leads to a general shortening of O H hydrogen bonding interactions in the structure, with the greatest contraction (24%) occurring diagonal...

Pressure-induced structural transformations in the molybdate Sc-2(MoO4)(3)

DEFF Research Database (Denmark)

Paraguassu, W.; Maczka, M.; Filho, A. G. Sonza

2004-01-01

High pressure Raman scattering and x-ray diffraction studies of the molybdate Sc-2(MoO4)(3) are presented. A sequence of changing symmetry effects is observed through two structural phase transitions ending up with an amorphous state. The observed two structural phase transformations are reversible...

The pressure-induced structural response of rare earth hafnate and stannate pyrochlore from 0.1-50 GPa

Science.gov (United States)

Turner, K. M.; Rittman, D.; Heymach, R.; Turner, M.; Tracy, C.; Mao, W. L.; Ewing, R. C.

2017-12-01

Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. These compounds are under consideration for applications including as a proposed waste-form for actinides generated in the nuclear fuel cycle. High-pressure transformations in rare earth hafnates (A2Hf2O7, A=Sm, Eu, Gd, Dy, Y, Yb) and stannates (A2Sn2O7, A=Nd, Gd, Er) were investigated to 50 GPa by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Rare-earth hafnates form the pyrochlore structure for A=La-Tb and the defect-fluorite structure for A=Dy-Lu. Lanthanide stannates form the pyrochlore structure. Raman spectra revealed that at ambient pressure all compositions have pyrochlore-type short-range order. Stannate compositions show a larger degree of pyrochlore-type short-range ordering relative to hafnates. In situ high-pressure synchrotron XRD showed that rare earth hafnates and stannates underwent a pressure-induced phase transition to a cotunnite-like (Pnma) structure that begins between 18-25 GPa in hafnates and between 30-33 GPa in stannates. The phase transition is not complete at 50 GPa, and upon decompression, XRD indicates that all compositions transform to defect-fluorite with an amorphous component. In situ Raman spectroscopy showed that disordering in stannates and hafnates occurs gradually upon compression. Pyrochlore-structured hafnates retain short-range order to a higher pressure (30 GPa vs. <10 GPa) than defect-fluorite-structured hafnates. Hafnates and stannates decompressed from 50 GPa show Raman spectra consistent with weberite-type structures, also reported in irradiated stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of 250 GPa for hafnate compositions with the pyrochlore structure, and 400 GPa for hafnate compositions with the defect-fluorite structure. Stannates have a lower bulk modulus relative to hafnates (between 80-150 GPa

Pressure-induced magnetic collapse and metallization of molecular oxygen: The ζ-O2 phase

International Nuclear Information System (INIS)

Serra, S.; Chiarotti, G.; Scandolo, S.; Tosatti, E.

1998-01-01

The behavior of solid oxygen in the pressure range between 5-116 GPa is studied by ab-initio simulations, showing a spontaneous phase transformation from the antiferromagnetic insulating δ-O 2 phase to a non-magnetic, metallic molecular phase. The calculated static structure factor of this phase is in excellent agreement with X-ray diffraction data in the metallic ζ-O 2 phase above 96 GPa. We thus propose that ζ-O 2 should be base centered monoclinic with space group C2/m and 4 molecules per cell, suggesting a re-indexing of the experimental diffraction peaks. Physical constraints on the intermediate-pressure ε - O 2 phase are also obtained. (author)

Pressure-induced phase transitions in organic molecular crystals: a combination of x-ray single-crystal and powder diffraction, raman and IR-spectroscopy

International Nuclear Information System (INIS)

Boldyreva, E V; Goryainov, S V; Seryotkin, Y V; Kolesnik, E N; Shakhtshneider, T P; Ivashevskaya, S N; Drebushchak, T N; Sowa, H; Ahsbahs, H; Chernyshev, V V; Dmitriev, V P

2008-01-01

The contribution summarizes the results of recent studies of phase transitions induced by high pressure in a number of molecular organic crystals, such as polymorphs of paracetamol, chlorpropamide, polymorphs of glycine, L- and DL-serine, β-alanine. The main attention is paid to the following topics: (1) Reversible / irreversible transformations; (2) Different behavior of single crystals / powders; (3) The role of pressure-transmitting liquid; (4) The role of the kinetic factors: phase transitions on decompression, or after a long storage at a selected pressure; (5) Isosymmetric phase transitions; (6) The role of the changes in the hydrogen bond networks / intramolecular conformational changes in the phase transitions; (7) Superstructures / nanostructures formed as a result of pressure-induced phase transitions

Pressure-induced phase transitions in organic molecular crystals: a combination of x-ray single-crystal and powder diffraction, raman and IR-spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Boldyreva, E V; Goryainov, S V; Seryotkin, Y V; Kolesnik, E N; Shakhtshneider, T P; Ivashevskaya, S N; Drebushchak, T N [Research and Education Center ' Molecular Design and Ecologically Safe Technologies' , REC-008, Novosibirsk State University (Russian Federation); Sowa, H [Goettingen University (Germany); Ahsbahs, H; Chernyshev, V V [Marburg University (Germany); Dmitriev, V P [Swiss-Norwegian Beamline ESRF, Grenoble (France)], E-mail: boldyrev@nsu.ru

2008-07-15

The contribution summarizes the results of recent studies of phase transitions induced by high pressure in a number of molecular organic crystals, such as polymorphs of paracetamol, chlorpropamide, polymorphs of glycine, L- and DL-serine, {beta}-alanine. The main attention is paid to the following topics: (1) Reversible / irreversible transformations; (2) Different behavior of single crystals / powders; (3) The role of pressure-transmitting liquid; (4) The role of the kinetic factors: phase transitions on decompression, or after a long storage at a selected pressure; (5) Isosymmetric phase transitions; (6) The role of the changes in the hydrogen bond networks / intramolecular conformational changes in the phase transitions; (7) Superstructures / nanostructures formed as a result of pressure-induced phase transitions.

High-pressure Raman spectroscopy of phase change materials

Energy Technology Data Exchange (ETDEWEB)

Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Zalden, Peter [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Wuttig, Matthias [I. Physikalisches Institut (IA), RWTH Aachen University, 52056 Aachen (Germany); JARA – Fundamentals of Future Information Technology, RWTH Aachen University, 52056 Aachen (Germany); Lindenberg, Aaron M. [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, PULSE Institute, Menlo Park, California 94025 (United States)

2013-11-04

We used high-pressure Raman spectroscopy to study the evolution of vibrational frequencies of the phase change materials (PCMs) Ge{sub 2}Sb{sub 2}Te{sub 5}, GeSb{sub 2}Te{sub 4}, and SnSb{sub 2}Te{sub 4}. We found that the critical pressure for triggering amorphization in the PCMs decreases with increasing vacancy concentration, demonstrating that the presence of vacancies, rather than differences in the atomic covalent radii, is crucial for pressure-induced amorphization in PCMs. Compared to the as-deposited amorphous phase, the pressure-induced amorphous phase has a similar vibrational spectrum but requires much lower laser power to transform into the crystalline phase, suggesting different kinetics of crystallization, which may have implications for applications of PCMs in non-volatile data storage.

Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2

International Nuclear Information System (INIS)

Zhang YuZhong; Opahle, Ingo; Jeschke, Harald O; ValentI, Roser

2010-01-01

Motivated by recent experimental measurements on pressure-driven phase transitions in Mott insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of such transitions. We present results for (i) the pressure-induced insulator to metal phase transition in the prototypical Mott insulator TiOCl as well as (ii) the pressure-induced structural and magnetic phase transitions in the family of correlated metals AFe 2 As 2 (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very good agreement.

High-pressure phases of CuI studied by 129I-Moessbauer spectroscopy

International Nuclear Information System (INIS)

Kaindl, G.; Nowik, I.; Frank, K.H.

1992-01-01

The results of an 129 I-Moessbauer study of the high-pressure phases of CuI at 4.2 K and for external pressures up to 71 kbar are reported. The isomer shift S and the electric quadrupole interaction E q are found to undergo large discontinuities at the crystallographic phase-transition pressures of ≅18 kbar from zinc-blende to rhombohedral structure and at ≅46 kbar from rhombohedral to tetragonal. The pressure coefficients of these hyperfine parameters are significantly different for the three phases (zinc-blende; rhombohedral; tetragonal): dS/dP=-3.3; =+1.5; =+2.5x10 -3 mm/s/kbar. These results cannot be explained in terms of a simple molecular-orbital picture; instead, they reflect pressure-induced variations of the halogen-p/metal-d hybridization in the valence bands of the various phases of CuI. (orig.)

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

Spectroscopic Study of the Effects of Pressure Media on High-Pressure Phase Transitions in Natrolite

Energy Technology Data Exchange (ETDEWEB)

D Liu; W Lei; Z Liu; Y Lee

2011-12-31

Structural phase transitions in natrolite have been investigated as a function of pressure and different hydrostatic media using micro-Raman scattering and synchrotron infrared (IR) spectroscopy. Natrolite undergoes two reversible phase transitions at 0.86 and 1.53 GPa under pure water pressure medium. These phase transitions are characterized by the changes in the vibrational frequencies of four- and eight-membered rings related to the variations in the bridging T-O-T angles and the geometry of the elliptical eight-ring channels under pressure. Concomitant to the changes in the framework vibrational modes, the number of the O-H stretching vibrational modes of natrolite changes as a result of the rearrangements of the hydrogen bonds in the channels caused by a successive increase in the hydration level under hydrostatic pressure. Similar phase transitions were also observed at relatively higher pressures (1.13 and 1.59 GPa) under alcohol-water pressure medium. Furthermore, no phase transition was found up to 2.52 GPa if a lower volume ratio of the alcohol-water to natrolite was employed. This indicates that the water content in the pressure media plays a crucial role in triggering the pressure-induced phase transitions in natrolite. In addition, the average of the mode Grueneisen parameters is calculated to be about 0.6, while the thermodynamic Grueneisen parameter is found to be 1.33. This might be attributed to the contrast in the rigidity between the TO{sub 4} tetrahedral primary building units and other flexible secondary building units in the natrolite framework upon compression and subsequent water insertion.

Evidence for photo-induced monoclinic metallic VO2 under high pressure

International Nuclear Information System (INIS)

Hsieh, Wen-Pin; Mao, Wendy L.; Trigo, Mariano; Reis, David A.; Andrea Artioli, Gianluca; Malavasi, Lorenzo

2014-01-01

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M 1 )-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M 1 ) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions

Pressure induced reactions amongst calcium aluminate hydrate phases

KAUST Repository

Moon, Ju-hyuk; Oh, Jae Eun; Balonis, Magdalena; Glasser, Fredrik P.; Clark, Simon M.; Monteiro, Paulo J.M.

2011-01-01

The compressibilities of two AFm phases (strätlingite and calcium hemicarboaluminate hydrate) and hydrogarnet were obtained up to 5 GPa by using synchrotron high-pressure X-ray powder diffraction with a diamond anvil cell. The AFm phases show abrupt

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Energy Technology Data Exchange (ETDEWEB)

Li, Chunyu, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn; Ke, Feng; Yu, Zhenhai; Chen, Zhiqiang; Yan, Hao, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Hu, Qingyang [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Zhao, Jinggeng [Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080 (China)

2016-04-07

Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

Comparative study of pressure-induced polymerization in C60 nanorods and single crystals

International Nuclear Information System (INIS)

Hou Yuanyuan; Liu Bingbing; Wang Lin; Yu Shidan; Yao Mingguang; Chen Ao; Liu Dedi; Zou Yonggang; Li Zepeng; Zou Bo; Cui Tian; Zou Guangtian; Iwasiewicz-Wabnig, Agnieszka; Sundqvist, Bertil

2007-01-01

In this paper, we report a comparative study of pressure-induced polymerization in C 60 nanorods and bulk single crystals, treated simultaneously under various pressures and temperatures in the same experiment. For both materials, orthorhombic, tetragonal and rhombohedral phases have been produced under high pressure and high temperature. The structures have been identified and compared between the two sample types by Raman and photoluminescence spectroscopy. There are differences between the Raman and photoluminescence spectra from the two types of materials for all polymeric phases, but especially for the tetragonal phase. From the comparison between nanorods and bulk samples, we tentatively assign photoluminescence peaks for various polymeric phases

Structural phase transitions in Iron - based superconductors BaFe2-xCrxAs2 under high pressure

International Nuclear Information System (INIS)

Uhoya, W.O.; Montgomery, J.M.; Samudrala, G.K.; Tsoi, G.M.; Vohra, Y.K.; Sefar, A.S.

2011-01-01

Pure BaFe 2 As 2 with the ThCr 2 Si 2 -type crystal structure under ambient conditions is known to superconduct under high pressure and undergo an isostructural phase transition from tetragonal to collapsed tetragonal phase which is accompanied by anomalous compressibility effects. Presently, there is no reported work on the crystal structure on any of the chemically doped 122- iron based superconductors under high pressure. We have carried out the electrical resistance measurements and high pressure X-ray diffraction studies on Chromium doped samples of BaFe 2-x Cr x As 2 (x = 0, 0.05, 0.15, 0.4, 0.61) to a pressure of 75 GPa and a temperature of 10K using a synchrotron source and designer diamond anvils, so as to investigate the influence of chemical doping and high pressure on crystal structure and superconductivity

Utilizing High Pressure Processing to Induce Structural Changes in Dairy and Meat Products

DEFF Research Database (Denmark)

Orlien, Vibeke

2017-01-01

High pressure (HP) is capable of modifying the functional properties of milk and meat proteins by pressure-induced changes of the molecular structure. Therefore, HP treatment of milk and meat has been extensively investigated to understand, clarify, and utilize HP processing in the food industry....

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

Science.gov (United States)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

High-pressure phase transition and phase diagram of gallium arsenide

Science.gov (United States)

Besson, J. M.; Itié, J. P.; Polian, A.; Weill, G.; Mansot, J. L.; Gonzalez, J.

1991-09-01

Under hydrostatic pressure, cubic GaAs-I undergoes phase transitions to at least two orthorhombic structures. The initial phase transition to GaAs-II has been investigated by optical-transmittance measurements, Raman scattering, and x-ray absorption. The structure of pressurized samples, which are retrieved at ambient, has been studied by x-ray diffraction and high-resolution diffraction microscopy. Various criteria that define the domain of stability of GaAs-I are examined, such as the occurrence of crystalline defects, the local variation in atomic coordination number, or the actual change in crystal structure. These are shown not to occur at the same pressure at 300 K, the latter being observable only several GPa above the actual thermodynamic instability pressure of GaAs-I. Comparison of the evolution of these parameters on increasing and decreasing pressure locates the thermodynamic transition region GaAs-I-->GaAs-II at 12+/-1.5 GPa and at 300 K that is lower than generally reported. The use of thermodynamic relations around the triple point, and of regularities in the properties of isoelectronic and isostructural III-V compounds, yields a phase diagram for GaAs which is consistent with this value.

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.

Pressure-Induced Structural Evolution and Band Gap Shifts of Organometal Halide Perovskite-Based Methylammonium Lead Chloride.

Science.gov (United States)

Wang, Lingrui; Wang, Kai; Xiao, Guanjun; Zeng, Qiaoshi; Zou, Bo

2016-12-15

Organometal halide perovskites are promising materials for optoelectronic devices. Further development of these devices requires a deep understanding of their fundamental structure-property relationships. The effect of pressure on the structural evolution and band gap shifts of methylammonium lead chloride (MAPbCl 3 ) was investigated systematically. Synchrotron X-ray diffraction and Raman experiments provided structural information on the shrinkage, tilting distortion, and amorphization of the primitive cubic unit cell. In situ high pressure optical absorption and photoluminescence spectra manifested that the band gap of MAPbCl 3 could be fine-tuned to the ultraviolet region by pressure. The optical changes are correlated with pressure-induced structural evolution of MAPbCl 3 , as evidenced by band gap shifts. Comparisons between Pb-hybrid perovskites and inorganic octahedra provided insights on the effects of halogens on pressure-induced transition sequences of these compounds. Our results improve the understanding of the structural and optical properties of organometal halide perovskites.

Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

Energy Technology Data Exchange (ETDEWEB)

Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Trigo, Mariano [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Reis, David A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Photon Science and Applied Physics, Stanford University, Stanford, California 94305 (United States); Andrea Artioli, Gianluca; Malavasi, Lorenzo [Dipartimento di Chimica, Sezione di Chimica Fisica, INSTM (UdR Pavia), Università di Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

2014-01-13

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1}) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.

High-pressure phase transition in Ho2O3

International Nuclear Information System (INIS)

Lonappan, Dayana; Shekar, N.V. Chandra; Ravindran, T.R.; Sahu, P. Ch.

2010-01-01

High-pressure X-ray diffraction and Raman studies on holmium sesquioxide (Ho 2 O 3 ) have been carried out up to a pressure of ∼17 GPa in a diamond-anvil cell at room temperature. Holmium oxide, which has a cubic or bixbyite structure under ambient conditions, undergoes an irreversible structural phase transition at around 9.5 GPa. The high-pressure phase has been identified to be low symmetry monoclinic type. The two phases coexist to up to about 16 GPa, above which the parent phase disappears. The high-pressure laser-Raman studies have revealed that the prominent Raman band ∼370 cm -1 disappears around the similar transition pressure. The bulk modulus of the parent phase is reported.

Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Taniguchi, Y [Applied Chemistry Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan); Okuno, A [Research Department 3, Central Research, Bridgestone Co. Kodaira, Tokyo 187-8531 (Japan); Kato, M, E-mail: taniguti@sk.ritsumei.ac.j [Pharmaceutical Sciences Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan)

2010-03-01

Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the {alpha}-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular {beta}-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation ({Delta}V'' = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates ({Delta}V=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular {beta}-sheet is unfavorable under high pressure.

High pressure phases of terbium: Possibility of a thcp phase

International Nuclear Information System (INIS)

Staun Olsen, J.; Steenstrup, S.; Gerward, L.

1985-01-01

High pressure phases of trivalent Tb studied by energy dispersive X-ray diffraction with synchrotron radiation exhibits the closed packed sequence (hcp -> Sm -> dhcp -> fcc) typical of the trivalent rare earth metals. Furthermore, a phase consistent with a triple hexagonal closed packed (thcp) structure was observed in a narrow pressure range around 30 GPa. (orig.)

High-pressure behavior of intermediate scapolite: compressibility, structure deformation and phase transition

Science.gov (United States)

Lotti, Paolo; Comboni, Davide; Merlini, Marco; Hanfland, Michael

2018-05-01

Scapolites are common volatile-bearing minerals in metamorphic rocks. In this study, the high-pressure behavior of an intermediate member of the scapolite solid solution series (Me47), chemical formula (Na1.86Ca1.86K0.23Fe0.01)(Al4.36Si7.64)O24[Cl0.48(CO3)0.48(SO4)0.01], has been investigated up to 17.79 GPa, by means of in situ single-crystal synchrotron X-ray diffraction. The isothermal elastic behavior of the studied scapolite has been described by a III-order Birch-Murnaghan equation of state, which provided the following refined parameters: V 0 = 1110.6(7) Å3, {K_{{V_0}}} = 70(2) GPa ({β _{{V_0}}} = 0.0143(4) GPa-1) and {K_{{V}}^' = 4.8(7). The refined bulk modulus is intermediate between those previously reported for Me17 and Me68 scapolite samples, confirming that the bulk compressibility among the solid solution increases with the Na content. A discussion on the P-induced structure deformation mechanisms of tetragonal scapolite at the atomic scale is provided, along with the implications of the reported results for the modeling of scapolite stability. In addition, a single-crystal to single-crystal phase transition, which is displacive in character, has been observed toward a triclinic polymorph at 9.87 GPa. The high-pressure triclinic polymorph was found to be stable up to the highest pressure investigated.

Pressure-induced structural change from hexagonal to fcc metal lattice in scandium trihydride

International Nuclear Information System (INIS)

Ohmura, A.; Machida, A.; Watanuki, T.; Aoki, K.; Nakano, S.; Takemura, K.

2007-01-01

We synthesized scandium hydrides by hydrogenation of a scandium foil with hydrogen fluid under high pressure at ambient temperature. Scandium dihydride (ScH 2 ) and trihydride (ScH 3 ) were prepared near 4 and 5 GPa, respectively. The hydrogenation process and pressure-induced structural changes in ScH 3 were investigated by synchrotron radiation X-ray diffraction measurements up to 54.7 GPa. A structural transition from hexagonal to the fcc lattice began at 30 GPa and was completed at 46 GPa via an intermediate state similar to those reported for other hexagonal trihydrides. The intermediate state was not interpreted in terms of a coexisting state for the low-pressure hexagonal and the high-pressure fcc structures. The onset transition pressure of ScH 3 supported the previously proposed relation that the hexagonal-fcc transition pressure is inversely proportional to the ionic radius of the trihydride

Pressure induced Ag{sub 2}Te polymorphs in conjunction with topological non trivial to metal transition

Energy Technology Data Exchange (ETDEWEB)

Zhu, J.; Zhang, S. J., E-mail: sjzhang@iphy.ac.cn, E-mail: jin@iphy.ac.cn; Yu, X. H.; Yu, R. C.; Jin, C. Q., E-mail: sjzhang@iphy.ac.cn, E-mail: jin@iphy.ac.cn; Dai, X.; Fang, Z. [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Oganov, A. R. [Department of Geosciences, University of New York at Stony Brook (United States); Feng, W. X.; Yao, Y. G. [Department of Physics, Beijing Institute of Technology, Beijing (China); Zhu, J. L. [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154 (United States); Zhao, Y. S. [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); South University of Science and Technology of China, Shenzhen, Guangdong (China)

2016-08-15

Silver telluride (Ag{sub 2}Te) is well known as superionic conductor and topological insulator with polymorphs. Pressure induced three phase transitions in Ag{sub 2}Te have been reported in previous. Here, we experimentally identified high pressure phase above 13 GPa of Ag{sub 2}Te by using high pressure synchrotron x ray diffraction method in combination with evolutionary crystal structure prediction, showing it crystallizes into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å, b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag{sub 2}Te reveal that the topologically non-trivial semiconducting phase I and semimetallic phase II previously predicated by theory transformed into bulk metals for high pressure phases in consistent with the first principles calculations.

Pressure-induced Td to 1T' structural phase transition in WTe₂

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yonghui; Chen, Xuliang; Li, Nana; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong; Zhang, Yuheng (CIW); (Chinese Aca. Sci.); (CHPSTAR- China); (Nanjing)

2016-11-21

WTe₂ is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe₂. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

High-pressure structure of Pb-based relaxor ferroelectrics

Energy Technology Data Exchange (ETDEWEB)

Maier, Bernd J.; Mihailova, Boriana; Paulmann, Carsten; Welsch, Anna-Maria; Bismayer, Ulrich [Mineralogisch-Petrographisches Institut, Universitaet Hamburg (Germany); Angel, Ross J. [Crystallography Laboratory, Virgina Tech, Blacksburg (United States); Marshall, William G. [ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon (United Kingdom); Engel, Jens M. [Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden (Germany); Gospodinov, Marin [Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia (Bulgaria); Petrova, Dimitrina [Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia (Bulgaria); South-West University Neofit Rilski, Blagoevgrad (Bulgaria)

2010-07-01

The pressure-induced phase transitions that occur in the perovskite-type relaxor ferroelectric PbSc{sub 0.5}Ta{sub 0.5}O{sub 3} (PST) and Pb{sub 0.78}Ba{sub 0.22}Sc{sub 0.5}Ta{sub 0.5}O{sub 3} (PST-Ba) were studied with combined neutron powder diffraction and single-crystal X-ray diffraction. An increase in the intensities of h,k,l=all odd reflections is observed while the intensity of h,h,h peaks, h=2n+1, does not change with pressure, indicating a glide-plane pseudo-symmetry of the structural distortion along the left angle 111 right angle cubic directions. Rietveld refinement to the neutron powder data shows that the high-pressure phase has either R anti 3c or R anti 3 symmetry, depending on whether the presence of 1:1 octahedral cation ordering is neglected or taken into account, and comprises anti-phase octahedral tilts of type a{sup -}a{sup -}a{sup -} that continuously evolve with pressure.

The phase diagram of water at negative pressures: virtual ices.

Science.gov (United States)

Conde, M M; Vega, C; Tribello, G A; Slater, B

2009-07-21

The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

Science.gov (United States)

Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure

Energy Technology Data Exchange (ETDEWEB)

Zhou, Dawei [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Su, Taichao [Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000 (China); Song, Haizhen; Lu, Cheng; Zhong, Zhiguo; Lu, Zhiwen [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Pu, Chunying, E-mail: puchunying@126.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China)

2015-11-05

Using the particle swarm optimization algorithm combined with first-principles methods, we explore the diagram of AlY alloy up to 250 GPa. It is found that AlDy phase, rather than the experimentally observed B2 phase, is the most stable structure at 0 K and 0–20 GPa. However, our results show that B2 phase can exist as a stable phase at 20–27.6 GPa. At higher pressure, four new high-pressure phases with Cmcm-I, Cmcm-II, I4/mmm and P4/nmm structure are identified for the first time. The hardness, elastic and thermodynamic properties of the newly found phases are investigated and compared with B2 phase. The calculated hardness of AlDy, Cmcm-I, Cmcm-II, I4/mmm and P4/nmm phases is in the range of 7–9 GPa, higher than that of B2 phase. In addition, it is found that AlDy phase is a brittle material at 0 GPa, which changes to a ductile material above 12 GPa. Except for AlDy phase, all the other AlY compounds exhibit completely ductile behavior under pressure. Compared with the other phases, B2 phase is found to have the best ductility and the largest elastic anisotropy over the whole pressure investigated. Moreover, all AlY intermetallics exhibit a nearly elastic isotropy in compressibility but a comparatively large elastic anisotropy in shear. The structural stability, electronic structure, bulk and shear modulus, Debye temperature as well as sound velocities of AlY alloy under pressure are also deeply discussed. - Graphical abstract: Pressure-induced phase transition of AlY alloy up to 250 GPa. - Highlights: • The diagram of AlY alloy was explored and four new stable phases were predicted. • B2 phase shows the largest ductility and elastic anisotropy among AlY alloys. • All AlY alloys exhibit ductile behavior except for AlDy phase under pressure. • All AlY alloys show strong isotropy in compressibility and anisotropy in shear.

Specific Features of Structural-Phase State and Properties of Reactor Pressure Vessel Steel at Elevated Irradiation Temperature

Directory of Open Access Journals (Sweden)

E. A. Kuleshova

2017-01-01

Full Text Available This paper considers influence of elevated irradiation temperature on structure and properties of 15Kh2NMFAA reactor pressure vessel (RPV steel. The steel is investigated after accelerated irradiation at 300°C (operating temperature of VVER-1000-type RPV and 400°C supposed to be the operating temperature of advanced RPVs. Irradiation at 300°C leads to formation of radiation-induced precipitates and radiation defects-dislocation loops, while no carbide phase transformation is observed. Irradiation at a higher temperature (400°C neither causes formation of radiation-induced precipitates nor provides formation of dislocation loops, but it does increase the number density of the main initial hardening phase—of the carbonitrides. Increase of phosphorus concentration in grain boundaries is more pronounced for irradiation at 400°C as compared to irradiation at 300°C due to influence of thermally enhanced diffusion at a higher temperature. The structural-phase changes determine the changes of mechanical properties: at both irradiation temperatures irradiation embrittlement is mainly due to the hardening mechanism with some contribution of the nonhardening one for irradiation at 400°C. Lack of formation of radiation-induced precipitates at T = 400°C provides a small ΔTK shift (17°C. The obtained results demonstrate that the investigated 15Kh2NMFAA steel may be a promising material for advanced reactors with an elevated operating temperature.

Structural phase transition of BaZrO3 under high pressure

International Nuclear Information System (INIS)

Yang, Xue; Li, Quanjun; Liu, Ran; Liu, Bo; Zhang, Huafang; Jiang, Shuqing; Zou, Bo; Cui, Tian; Liu, Bingbing; Liu, Jing

2014-01-01

We studied the phase transition behavior of cubic BaZrO 3 perovskite by in situ high pressure synchrotron X-ray diffraction experiments up to 46.4 GPa at room temperature. The phase transition from cubic phase to tetragonal phase was observed in BaZrO 3 for the first time, which takes place at 17.2 GPa. A bulk modulus 189 (26) GPa for cubic BaZrO 3 is derived from the pressure–volume data. Upon decompression, the high pressure phase transforms into the initial cubic phase. It is suggested that the unstable phonon mode caused by the rotation of oxygen octahedra plays a crucial role in the high pressure phase transition behavior of BaZrO 3

Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in PbTiO3.

Science.gov (United States)

Wu, Zhigang; Cohen, Ronald E

2005-07-15

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and piezoelectric coupling constants occur in the transition regions, comparable to those observed in the new complex single-crystal solid-solution piezoelectrics such as Pb(Mg(1/3)Nb(2/3))O3-PbTiO3, which are expected to revolutionize electromechanical applications. Our results show that morphotropic phase boundaries and giant piezoelectric effects do not require intrinsic disorder, and open the possibility of studying this effect in simple systems.

Seismic induced earth pressures in buried vaults

International Nuclear Information System (INIS)

Miller, C.A.; Costantino, C.J.

1994-01-01

The magnitude and distribution of earth pressures acting on buried structures and induced by a seismic event are considered in this paper. A soil-structure-interaction analysis is performed for typical Department of Energy high level waste storage tanks using a lumped parameter model. The resulting soil pressure distributions are determined and compared with the static soil pressure to assess the design significance of the seismic induced soil pressures. It is found that seismic pressures do not control design unless the peak ground acceleration exceeds about 0.3 G. The effect of soil non linearities (resulting from local soil failure) are also found to have little effect on the predictions of the seismic response of the buried structure. The seismic induced pressures are found to be very similar to those predicted using the elastic model in ASCE 4-86

High pressure orthorhombic structure of CuInSe2

International Nuclear Information System (INIS)

Bovornratanaraks, T; Saengsuwan, V; Yoodee, K; McMahon, M I; Hejny, C; Ruffolo, D

2010-01-01

The structural behaviour of CuInSe 2 under high pressure has been studied up to 53 GPa using angle-dispersive x-ray powder diffraction techniques. The previously reported structural phase transition from its ambient pressure tetragonal structure to a high pressure phase with a NaCl-like cubic structure at 7.6 GPa has been confirmed. On further compression, another structural phase transition is observed at 39 GPa. A full structural study of this high pressure phase has been carried out and the high pressure structure has been identified as orthorhombic with space group Cmcm and lattice parameters a = 4.867(8) A, b = 5.023(8) A and c = 4.980(3) A at 53.2(2) GPa. This phase transition behaviour is similar to those of analogous binary and trinary semiconductors, where the orthorhombic Cmcm structure can also be viewed as a distortion of the cubic NaCl-type structure.

Phase transformations in cerium and thorium metals at ultra high pressures

International Nuclear Information System (INIS)

Vohra, Y.K.

1991-01-01

This paper reports on the role of pressure variable in phase transformation which has not been fully exploited in metallic elements and their alloys. The static compression of over 50% in volume can readily be obtained in most metals and this tremendous change in inter-atomic distances can lead to the formation of new exotic crystal structures. The pressure-induced electron transfer amongst existing electronic energy bands and the occupation of new bands are the driving forces in a rich variety of phase transformations. The modern high pressure diamond anvil cell techniques can produce calibrated static pressures of over 300 to 400 GPa range and this technology, when interfaced with the synchrotron radiation sources, can yield rapid structural information (1-3). These capabilities have given new impetus for investigation of phase transformations in metallic systems at extreme conditions of temperatures and pressures and in establishing phase boundaries at high pressures and high temperatures. Cerium (Ce) and thorium (Th) metals occupy special positions in the periodic table at the beginning of the 4-f lanthanide and 5-f, actinide series, respectively. Ce has one electron in the localized 4-f shell, apart from the three valence electrons. Th metal, on the other hand, has four valence electrons and an unoccupied 5-f band above the Fermi-energy at ambient conditions. In view of the unoccupied 5-f band, Th metal is normally regarded as a tetravalent transition metal like Ti, Zr, and Hf and its bonding and other electronic properties can be explained within the tetravalent transition metal framework. However, the application of ultra-high pressures causes the delocalization of the 4-f shell in Ce and it is believed that Ce above 0.8 GPa pressure is a 4-f band metal

Electronic structure of Ca, Sr, and Ba under pressure.

Science.gov (United States)

Animalu, A. O. E.; Heine, V.; Vasvari, B.

1967-01-01

Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

ATR-IR spectroscopy for the detection of induced-phase transition in Langmuir-Blodgett monolayer film

International Nuclear Information System (INIS)

Widayati, Suci

1996-01-01

The rate at which a solid substrate is transferred through the Air/Water interface in the Langmuir-Blodgett process of preparing monomolecular films influences the final structure of the transferred film. This phenomenon has been observed from the attenuated total reflectance infra-red (ATR-IR) spectra of fatty acid monolayer transferred onto germanium substrate. This transfer-induced effect is most evidence when the monolayer is transferred from an expanded region of the surface-pressure-molecular area isotherm, but has limited influence on the hydrocarbon chain conformation of film molecules transferred in the condensed phases at high surface pressure. Such a conformational ordering may due to a kinetically limited phase transition taking place in the meniscus formed between the solid substrate and aqueous sub phase. In addition, these results suggest that the structure of the amphiphilic molecules may modulate the extent and nature of the dipping-speed-induced structural changes taking place in the monomolecular L-B film. In order to use monomolecular L-B films to accurately characterize the structure, orientation and phase properties of monolayers at the Air/Water interface, the L-B transfer must be performed at transfer speeds that minimize this structural phase transition

Studies of the pressure-induced phase transition of C sub 3 N sub 6 H sub 6

CERN Document Server

Ma Hong An; Cui Qi Liang; Pan Yue Wu; Zhu Pin Wen; Guo Wei; Chen Li Xue; Ren Guo Zheng; Zou Guang Tian; LiuJing

2002-01-01

In situ high pressure energy dispersive X-ray diffraction experiments have been carried out on C sub 3 N sub 6 H sub 6 by using diamond anvil cell (DAC) device with synchrotron radiation source. Two structural phase transitions of C sub 3 N sub 6 H sub 6 have been observed within 14.7 GPa pressure range, from monoclinic to triclinic structure at 1.3 GPa and from triclinic to orthorhombic structure at 8.2 GPa, respectively

Band structure of CdTe under high pressure

International Nuclear Information System (INIS)

Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

2005-01-01

The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

Thin pentacene layer under pressure

International Nuclear Information System (INIS)

Srnanek, R.; Jakabovic, J.; Kovac, J.; Donoval, D.; Dobrocka, E.

2011-01-01

Organic semiconductors have got a lot of interest during the last years, due to their usability for organic thin film transistor. Pentacene, C 22 H 14 , is one of leading candidates for this purpose. While we obtain the published data about pressure-induced phase transition only on single crystal of pentacene we present pressure-induced phase transition in pentacene thin layers for the first time. Changes in the pentacene structure, caused by the pressure, were detected by micro-Raman spectroscopy. Applying the defined pressure to the pentacene layer it can be transformed from thin phase to bulk phase. Micro-Raman spectroscopy was found as useful method for detection of changes and phases identification in the pentacene layer induced by mechanical pressure. Such a pressure-induced transformation of pentacene thin layers was observed and identified for the first time. (authors)

Electron spin transition causing structure transformations of earth's interiors under high pressure

Science.gov (United States)

Yamanaka, T.; Kyono, A.; Kharlamova, S.; Alp, E.; Bi, W.; Mao, H.

2012-12-01

To elucidate the correlation between structure transitions and spin state is one of the crucial problems for understanding the geophysical properties of earth interiors under high pressure. High-pressure studies of iron bearing spinels attract extensive attention in order to understand strong electronic correlation such as the charge transfer, electron hopping, electron high-low spin transition, Jahn-Teller distortion and charge disproponation in the lower mantle or subduction zone [1]. Experiment Structure transitions of Fe3-xSixO4, Fe3-xTixO4 Fe3-xCrxO4 spinel solid solution have been investigated at high pressure up to 60 GPa by single crystal and powder diffraction studies using synchrotron radiation with diamond anvil cell. X-ray emission experiment (XES) at high pressure proved the spin transition of Fe-Kβ from high spin (HS) to intermediate spin state (IS) or low spin state (LS). Mössbauer experiment and Raman spectra study have been also conducted for deformation analysis of Fe site and confirmation of the configuration change of Fe atoms. Jahn-Teller effect A cubic-to-tetragonal transition under pressure was induced by Jahn-Teller effect of IVFe2+ (3d6) in the tetrahedral site of Fe2TiO4 and FeCr2O4, providing the transformation from 43m (Td) to 42m (D2d). Tetragonal phase is formed by the degeneracy of e orbital of Fe2+ ion. Their c/a ratios are c/adisordered in the M2 site. At pressures above 53 GPa, Fe2TiO4 structure further transforms to Pmma. This structure change results in the order-disorder transition [2]. New structure of Fe2SiO4 The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. The reversible structure transition from cubic to pseudo-rhombohedral phase was observed at about 45 GPa. This transition is induced by the 20% shrinkage of ionic radius of VIFe2+at the low sin state. Laser heating experiment at 1500 K has confirmed the decomposition from the

Gradual pressure-induced change in the magnetic structure of the noncollinear antiferromagnet Mn3Ge

Science.gov (United States)

Sukhanov, A. S.; Singh, Sanjay; Caron, L.; Hansen, Th.; Hoser, A.; Kumar, V.; Borrmann, H.; Fitch, A.; Devi, P.; Manna, K.; Felser, C.; Inosov, D. S.

2018-06-01

By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar noncollinear antiferromagnet Mn3Ge caused by an application of hydrostatic pressure up to 5 GPa. At ambient conditions the kagomé layers of Mn atoms in Mn3Ge order in a triangular 120∘ spin structure. Under high pressure the spins acquire a uniform out-of-plane canting, gradually transforming the magnetic texture to a noncoplanar configuration. With increasing pressure the canted structure fully transforms into the collinear ferromagnetic one. We observed that magnetic order is accompanied by a noticeable magnetoelastic effect, namely, spontaneous magnetostriction. The latter induces an in-plane magnetostrain of the hexagonal unit cell at ambient pressure and flips to an out-of-plane strain at high pressures in accordance with the change of the magnetic structure.

High-pressure synchrotron x-ray diffraction and infrared microspectroscopy: applications to dense hydrous phases

CERN Document Server

Liu, Z; Yang, H; Mao Ho Kwang; Hemley, R J

2002-01-01

Synchrotron x-ray diffraction (XRD) and infrared (IR) absorption spectra of hydrous and 'anhydrous' forms of phase X were measured to 30 GPa at room temperature. Three OH stretching modes were found in the hydrous phase, and surprisingly one sharp OH mode was observed in the previously characterized anhydrous phase. All OH stretching modes soften and broaden with increasing pressure and become very weak above approx 20 GPa. XRD indicates that the crystal structure remains stable up to 30 GPa. Combining IR absorption and XRD results, the behaviour is attributed to pressure-induced distortion of the Si sub 2 O sub 7 groups and disorder of the hydrogen atoms. The bulk moduli of the hydrous and 'anhydrous' phases are in the region of 74 GPa.

Pressure-induced transformations in computer simulations of glassy water

Science.gov (United States)

Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

2013-11-01

Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

Phase transformation and conductivity in nanocrystal PbS under pressure

DEFF Research Database (Denmark)

Jiang, Jianzhong; Gerward, Leif; Secco, R.

2000-01-01

The grain-size effect on the phase transition induced by pressure in PbS was studied by in situ high-pressure electrical resistance and synchrotron radiation x-ray powder diffraction measurements. The mean transition pressure of the B1-to-B16 phase transformation was found to be 6.3±1.3 GPa in 8...... in terms of a decrease of energy band gap with increasing pressure. ©2000 American Institute of Physics....

Pressure-Induced Structural and Optical Properties of Inorganic Halide Perovskite CsPbBr3.

Science.gov (United States)

Zhang, Long; Zeng, Qingxin; Wang, Kai

2017-08-17

Perovskite photovoltaic materials are gaining sustained attention because of their excellent photovoltaic properties and extensive practical applicability. In this Letter, we discuss the changes in the structure and optical properties of CsPbBr 3 under high pressure. As the pressure increased, the band gap initially began to red shift before 1.0 GPa followed by a continuous blue shift until the crystal was completely amorphized. An isostructural phase transition at 1.2 GPa was determined by high-pressure synchrotron X-ray and Raman spectroscopy. The result could be attributed to bond length shrinkage and PbBr 6 octahedral distortion under high pressure. The amorphization of the crystal was due to the severe distortion and tilt of the PbBr 6 octahedron, leading to broken long-range order. Changes in optical properties are closely related to the evolution of the crystal structure. Our discussion shows that high-pressure study can be used as an effective means to tune the structure and properties of all-inorganic halide perovskites.

The Investigation on Strain Strengthening Induced Martensitic Phase Transformation of Austenitic Stainless Steel: A Fundamental Research for the Quality Evaluation of Strain Strengthened Pressure Vessel

Science.gov (United States)

Li, Bo; Cai Ren, Fa; Tang, Xiao Ying

2018-03-01

The manufacture of pressure vessels with austenitic stainless steel strain strengthening technology has become an important technical means for the light weight of cryogenic pressure vessels. In the process of increasing the strength of austenitic stainless steel, strain can induce the martensitic phase transformation in austenite phase. There is a quantitative relationship between the transformation quantity of martensitic phase and the basic mechanical properties. Then, the martensitic phase variables can be obtained by means of detection, and the mechanical properties and safety performance are evaluated and calculated. Based on this, the quantitative relationship between strain hardening and deformation induced martensite phase content is studied in this paper, and the mechanism of deformation induced martensitic transformation of austenitic stainless steel is detailed.

Unusual pressure dependence of the crystallographic structure in RNiO{sub 3} perovskites (R = rare earth)

Energy Technology Data Exchange (ETDEWEB)

Medarde, M.; Mesot, J.; Rosenkranz, S. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Lacorre, P. [Lab. Fluorures, Le Mans (France); Marshall, W.; Loveday, J.S. [Edinburgh Univ. (United Kingdom); Klotz, S.; Hamel, G. [Paris-6 Univ., 75 (France)

1997-09-01

We report the first experimental observation of a pressure-induced structural phase transition in the RNiO{sub 3} series (R = rare earth). At {approx_equal} 40 kbar, the space group of NdNiO{sub 3} changes from Pbnm(orthorhombic) to the PrNiO{sub 3} indicating that the symmetry of the structure increases with pressure. (author) 1 fig., 7 refs.

Structural study of α-Bi2O3 under pressure

International Nuclear Information System (INIS)

Pereira, A L J; Sans, J A; Manjón, F J; Errandonea, D; García-Domene, B; Miquel-Veyrat, A; Beltrán, A; Gracia, L; Gomis, O; Muñoz, A; Popescu, C

2013-01-01

An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (α-Bi 2 O 3 ) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their equations of state have been determined with angle-dispersive x-ray diffraction measurements. Experimental results have been also compared with theoretical calculations which suggest the possibility of several phase transitions below 10 GPa. However, experiments reveal only a pressure-induced amorphization between 15 and 25 GPa, depending on sample quality and deviatoric stresses. The amorphous phase has been followed up to 45 GPa and its nature discussed. (paper)

Crystal Structures and Mechanical Properties of Ca2C at High Pressure

Directory of Open Access Journals (Sweden)

Qun Wei

2016-07-01

Full Text Available Recently, a new high-pressure semiconductor phase of Ca2C (space group Pnma was successfully synthesized, it has a low-pressure metallic phase (space group C2/m. In this paper, a systematic investigation of the pressure-induced phase transition of Ca2C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the phase transition which transforms from C2/m-Ca2C to Pnma-Ca2C occurs at 7.8 GPa, and it is a first-order phase transition with a volume drop of 26.7%. The calculated elastic constants show that C2/m-Ca2C is mechanically unstable above 6.4 GPa, indicating that the structural phase transition is due to mechanical instability. Both of the two phases exhibit the elastic anisotropy. The semiconductivity of Pnma-Ca2C and the metallicity of C2/m-Ca2C have been demonstrated by the electronic band structure calculations. The quasi-direct band gap of Pnma-Ca2C at 0 GPa is 0.86 eV. Furthermore, the detailed analysis of the total and partial density of states is performed to show the specific contribution to the Fermi level.

Pressure-induced structural change of liquid InAs and the systematics of liquid III-V compounds

International Nuclear Information System (INIS)

Hattori, T.; Tsuji, K.; Miyata, Y.; Sugahara, T.; Shimojo, F.

2007-01-01

To understand the pressure-induced structural changes of liquid III-V compounds systematically, the pressure dependence of l-InAs was investigated using the synchrotron x-ray diffraction and an ab initio molecular-dynamics simulation (AIMD). The x-ray diffraction experiments revealed that the liquid changes its compression behavior from a nearly uniform type to a nonuniform one around 9 GPa. Corresponding to this change, the coordination number (China), which is maintained up to 9 GPa, markedly increases from 6.0 to 7.5. The AIMD simulation revealed that this change is related to the change in the pressure dependence of all three pair correlations. In particular, a marked change is observed in the As-As correlation; in the low-pressure region, the position of the first peak in g AsAs (r), r AsAs , increases while maintaining the CN AsAs , but in the high-pressure region, the r AsAs stops increasing and the CN AsAs begins to increase. The AIMD simulation also revealed that each partial structure of l-InAs is similar to that for the pure-element liquid with the same valence electron number. Upon compression, each partial structure approaches the respective one for a heavier element in the same group. These findings suggest that the structures of liquid compounds are locally controlled by the number of the valence electrons in each ion pair and that the change in each partial structure obeys the empirical rule that the high-pressure state resembles the ambient state of a heavier element in the same group. Comparing the pressure-induced structural change of l-InAs to those of other liquid III-V compounds (GaSb and InSb) has revealed that, although the high-pressure behaviors of these three liquids are apparently different, their structural changes are systematically understood by a common structural sequence. This systematics originates from the same effect on each partial structure between increasing the atomic number and the pressurization

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.

Pressure-induced amorphization of La1/3TaO3

International Nuclear Information System (INIS)

Noked, O.; Melchior, A.; Shuker, R.; Livneh, T.; Steininger, R.; Kennedy, B.J.; Sterer, E.

2013-01-01

La 1/3 TaO 3 , an A-site cation deficient perovskite, has been studied under pressure by synchrotron X-ray powder diffraction and Raman spectroscopy. It undergoes irreversible pressure induced amorphization at P=18.5 GPa. An almost linear unit cell volume decrease vs. pressure is observed from ambient pressure up to the phase transition. The Raman spectroscopy also shows amorphization at the same pressure, with positive shifts of all modes as a function of pressure. The pressure dependence of the E g and A 1g Raman modes arising from the octahedral oxygen network is discussed. - Graphical abstract: La 1/3 Tao 3 exhibits linear pressure–volume relation until irreversible pressure induced amorphization at 18.5 Gpa. - Highlights: • La 1/3 TaO 3 has been studied under pressure by synchrotron XRD and Raman spectroscopy. • La 1/3 TaO 3 undergoes irreversible pressure induced amorphization around 18.5 GPa. • The transition is manifested in both XRD and Raman measurements. • A linear P–V relation is observed from ambient pressure up to the phase transition

The pressure-temperature phase diagram of pressure induced organic superconductors β-(BDA-TTP){2}MCl{4} (M = Ga, Fe)

Science.gov (United States)

Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Tokumoto, M.

2004-04-01

We investigate the pressure-temperature phase diagram of β -(BDA-TTP){2}MCl{4} (M=Ga, Fe), which shows a metal-insulator (MI) transition around 120 K at ambient pressure. By applying pressure, the insulating phase is suppressed. When the pressure is higher than 5.5 kbar, the superconducting phase appears in both salts with Tc ˜ 3 K for M=Ga and 2.2 K for M=Fe. We also observed Shubnikov-de Haas (SdH) oscillations at high magnetic field in both salts, where the SdH frequencies are found to be very similar each other. Key words. organic superconductor, pressure, phase diagram.

High-pressure U3O8 with the fluorite-type structure

International Nuclear Information System (INIS)

Zhang, F.X.; Lang, M.; Wang, J.W.; Li, W.X.; Sun, K.; Prakapenka, V.; Ewing, R.C.

2014-01-01

A new high-pressure phase of U 3 O 8 , which has a fluorite-type structure, forms at pressures greater than ∼8.1 GPa that was confirmed by in situ x-ray diffraction (XRD) measurements. The fluorite-type U 3 O 8 is stable at pressures at least up to ∼40 GPa and temperatures to 1700 K, and quenchable to ambient conditions. Based on the XRD analysis, there is a huge volume collapse (>20%) for U 3 O 8 during the phase transition and the quenched high-pressure phase is 28% denser than the initial orthorhombic phase at ambient conditions. The high-pressure phase has a very low compressibility comparing with the starting orthorhombic phase. - Graphical abstract: α-U 3 O 8 is in a layered structure with orthorhombic symmetry, at high pressures, it transformed to a fluorite-type cubic structure. There are a lot of defects in the cubic structure, and it is a new kind of hyperstoichiometric uranium oxide, which is stable at ambient conditions. - Highlights: • A new fluorite-type high-pressure phase was found in hyperstoichometric UO 2 +x (x∼0.8). • The new high-pressure structure is quenchable to ambient conditions. • Pressure driven phase transition in orthorhombic U 3 O 8 was first found

La Substitution and Pressure Studies on CeCoSi: A Possible Antiferroquadrupolar Ordering Induced by Pressure

Science.gov (United States)

Tanida, Hiroshi; Muro, Yuji; Matsumura, Takeshi

2018-02-01

The La-substitution and pressure effects on antiferromagnet CeCoSi with a tetragonal crystal structure were investigated in order to clarify the origin of the pressure induced ordered phase (PIOP) with an enormously high transition temperature of T0 ˜ 38 K. By substituting Ce with La, the PIOP shifts to high pressures, and the maximum value of T0 is suppressed, indicating that the PIOP originates from a Ce-Ce interaction. At T0, the magnetic susceptibility exhibits not a cusp, but an increase with decreasing temperature, as is frequently observed in antiferroquadrupolar (AFQ) ordering. Based on these results, we propose that a possible origin of the PIOP is an AFQ ordered phase of Ce-4f electron. Due to the lack of local inversion symmetry at the Ce sites, the AFQ order could be accompanied by odd parity multipolar moments. Since there is no clear evidence of successive transitions below T0, the remaining Kramers degeneracy could be lifted by the Kondo coupling.

Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness

International Nuclear Information System (INIS)

Liu Jun; Kuang Xiao-Yu; Wang Zhen-Hua; Huang Xiao-Fen

2012-01-01

The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN 2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method. Three structures are chosen to investigate for RhN 2 , namely, simple hexagonal P6/mmm (denoted as SH), orthorhombic Pnnm (marcasite), and simple tetragonal P4/mbm (denoted as ST). Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch—Murnaghan equation of states, we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Debye temperature of RhN 2 are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN 2 is investigated. This is a quantitative investigation on the structural properties of RhN 2 , and it still awaits experimental confirmation. (condensed matter: structural, mechanical, and thermal properties)

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin.

Science.gov (United States)

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-09-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier.

Spiral chain structure of high pressure selenium-II' and sulfur-II from powder x-ray diffraction

International Nuclear Information System (INIS)

Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami; Yamada, Takahiro; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Le Bihan, Tristan

2004-01-01

The structure of high pressure phases, selenium-II ' (Se-II ' ) and sulfur-II (S-II), for α-Se 8 (monoclinic Se-I) and α-S 8 (orthorhombic S-I) was studied by powder x-ray diffraction experiments. Se-II ' and S-II were found to be isostructural and to belong to the tetragonal space group I4 1 /acd, which is made up of 16 atoms in the unit cell. The structure consisted of unique spiral chains with both 4 1 and 4 3 screws. The results confirmed that the structure sequence of the pressure-induced phase transitions for the group VIb elements depended on the initial molecular form. The chemical bonds of the phases are also discussed from the interatomic distances that were obtained

Superconducting and Structural Transitions in the β-Pyrochlore Oxide KOs2O6 under High Pressure

Science.gov (United States)

Ogusu, Hiroki; Takeshita, Nao; Izawa, Koichi; Yamaura, Jun-ichi; Ohishi, Yasuo; Tsutsui, Satoshi; Okamoto, Yoshihiko; Hiroi, Zenji

2010-11-01

Rattling-induced superconductivity in the β-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition temperature Tc from 9.7 K at 1.0 GPa to 6.5 K at 3.5 GPa, followed by a sudden drop to 3.3 K at 3.6 GPa. Powder X-ray diffraction experiments show a structural transition from cubic to monoclinic or triclinic at a similar pressure. The sudden drop in Tc is ascribed to this structural transition, by which an enhancement in Tc due to a strong electron-rattler interaction present in the low-pressure cubic phase is abrogated as the rattling of the K ion is completely suppressed or weakened in the high-pressure phase of reduced symmetry. In addition, we find two anomalies in the temperature dependence of resistivity in the low-pressure phase, which may be due to subtle changes in rattling vibration.

High pressure phase transition in Pr-monopnictides

Energy Technology Data Exchange (ETDEWEB)

Raypuria, Gajendra Singh, E-mail: sosfizix@gmail.com, E-mail: gsraypuria@gmail.com; Gupta, Dinesh Chandra [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior - 474011 (India); Department of Physics, Govt. K.R.G. P.G. Autonomous College, Gwalior - 474001 (India)

2015-06-24

The Praseodymium-monopnictides compounds have been found to undergo transition from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm) using CTIP model. The calculated values of cohesive energy, lattice constant, phase transition pressure, relative volume collapse agree well with the available measured data and better than those computed by earlier workers.

High pressure structural studies on nanophase praseodymium oxide

International Nuclear Information System (INIS)

Saranya, L.; Chandra Shekar, N.V.; Amirthapandian, S.; Hussain, Shamima; Arulraj, A.; Sahu, P. Ch.

2014-01-01

The phase stability of nanocrystalline Pr 2 O 3 has been investigated under pressure by in-situ high pressure X-ray diffraction using Mao-Bell type diamond anvil cell. The ambient structure and phase of the praseodymium oxide have been resolved unambiguously using x-ray diffraction, SEM and TEM techniques. Under the action of pressure the cubic phase of the system is retained up to 15 GPa. This is unusual as other isostructural rare earth oxides show structural transformations even at lower pressures. From the best fit to the P–V data with the Murnaghan equation of state yields a bulk modulus of 171 GPa

High pressure structural studies on nanophase praseodymium oxide

Energy Technology Data Exchange (ETDEWEB)

Saranya, L. [Jamal Mohamed College, Tiruchirapalli 620020, Tamil Nadu (India); Chandra Shekar, N.V., E-mail: chandru@igcar.gov.in [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India); Amirthapandian, S. [Materials Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India); Hussain, Shamima [UGC-DAE-CSR node, Kokilamedu 603103, Tamil Nadu (India); Arulraj, A.; Sahu, P. Ch. [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India)

2014-09-15

The phase stability of nanocrystalline Pr{sub 2}O{sub 3} has been investigated under pressure by in-situ high pressure X-ray diffraction using Mao-Bell type diamond anvil cell. The ambient structure and phase of the praseodymium oxide have been resolved unambiguously using x-ray diffraction, SEM and TEM techniques. Under the action of pressure the cubic phase of the system is retained up to 15 GPa. This is unusual as other isostructural rare earth oxides show structural transformations even at lower pressures. From the best fit to the P–V data with the Murnaghan equation of state yields a bulk modulus of 171 GPa.

Giant Pressure-Induced Enhancement of Seebeck Coefficient and Thermoelectric Efficiency in SnTe

Energy Technology Data Exchange (ETDEWEB)

Baker, Jason; Kumar, Ravhi; Park, Changyong; Kenney-Benson, Curtis; Cornelius, Andrew; Velisavljevic, Nenad (CIW); (LANL); (UNLV)

2017-10-30

The thermoelectric properties of polycrystalline SnTe have been measured up to 4.5 GPa at 330 K. SnTe shows an enormous enhancement in Seebeck coefficient, greater than 200 % after 3 GPa, which correlates to a known pressure-induced structural phase transition that is observed through simultaneous in situ X-ray diffraction measurement. Electrical resistance and relative changes to the thermal conductivity were also measured, enabling the determination of relative changes in the dimensionless figure of merit (ZT), which increases dramatically after 3 GPa, reaching 350 % of the lowest pressure ZT value. The results demonstrate a fundamental relationship between structure and thermoelectric behaviours and suggest that pressure is an effective tool to control them.

Melting and Pressure-Induced Amorphization of Quartz

OpenAIRE

Badro, James; Gillet, Philippe; Barrat, Jean-Louis

1997-01-01

It has recently been shown that amorphization and melting of ice were intimately linked. In this letter, we infer from molecular dynamics simulations on the SiO2 system that the extension of the quartz melting line in the metastable pressure-temperature domain is the pressure-induced amorphization line. It seems therefore likely that melting is the physical phenomenon responsible for pressure induced amorphization. Moreover, we show that the structure of a "pressure glass" is similar to that ...

A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure*

Science.gov (United States)

Yuan, Xiao-Li; Xue, Mi-An; Chen, Wen; An, Tian-Qing

2016-11-01

We employed density-functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the ZrTi2 alloy, and obtained its structural phase transition, mechanical behavior, Gibbs free energy as a function of pressure, P-V equation of state, electronic and Mulliken population analysis results. The lattice parameters and P-V EOS for α, β and ω phases revealed by our calculations are consistent with other experimental and computational values. The elastic constants obtained suggest that ω-ZrTi2 and α-ZrTi2 are mechanically stable, and that β-ZrTi2 is mechanically unstable at 0 GPa, but becomes more stable with increasing pressure. Our calculated results indicate a phase transition sequence of α → ω → β for ZrTi2. Both the bulk modulus B and shear modulus G increase linearly with increasing pressure for three phases. The G/B values illustrated good ductility of ZrTi2 alloy for three phases, with ωJournal web page at http://dx.doi.org/10.1140/epjb/e2016-70218-0

Phase changes induced by guest orientational ordering of filled ice Ih methane hydrate under high pressure and low temperature

International Nuclear Information System (INIS)

Hirai, H; Tanaka, T; Yagi, T; Matsuoka, T; Ohishi, Y; Ohtake, M; Yamamoto, Y

2014-01-01

Low-temperature and high-pressure experiments were performed with filled ice Ih structure of methane hydrate under pressure and temperature conditions of 2.0 to 77.0 GPa and 30 to 300 K, respectively, using diamond anvil cells and a helium-refrigeration cryostat. Distinct changes in the axial ratios of the host framework were revealed by In-situ X-ray diffractometry. Splitting in the CH vibration modes of the guest methane molecules, which was previously explained by the orientational ordering of the guest molecules, was observed by Raman spectroscopy. The pressure and temperature conditions at the split of the vibration modes agreed well with those of the axial ratio changes. The results indicated that orientational ordering of the guest methane molecules from orientational disordered-state occurred at high pressures and low temperatures, and that this guest ordering led to the axial ratio changes in the host framework. Existing regions of the guest disordered-phase and the guest ordered-phase were roughly estimated by the X-ray data. In addition, above the pressure of the guest-ordered phase, another high pressure phase was developed at a low-temperature region. The deuterated-water host samples were also examined and isotopic effects on the guest ordering and phase changes were observed.

Synthesis and Structural Study of Sr2CuO3+δ Superconductor under High Pressure

International Nuclear Information System (INIS)

Qing-Qing, Liu; Fu-Ren, Wang; Feng-Ying, Li; Liang-Chen, Chen; Ri-Cheng, Yu; Chang-Qing, Jin; Yan-Chun, Li; Jing, Liu

2008-01-01

A single-phase Sr 2 CuO 3+δ superconductor is synthesized under high temperature and high pressure, in which oxygen atoms only partially occupy the apical sites next to the CuO 2 planes and act as hole-dopants. The superconducting transition temperature with T c max = 75 K is achieved in the material. Structure analysis from x-ray powder diffraction data show that this material crystallizes into a K 2 NiF 4 structure with tetragonal unit cell of a = 3. 795(3) Å and c = 12. 507(1) Å. Energy-dispersive synchrotron x-ray-diffraction studies at ambient are performed on powder samples of Sr 2 CuO 3+δ in a diamond-anvil cell at pressure up to 35 GPa. Anisotropic compressibility is found. Pressure-induced isostructural phase transition might exist as revealed by the discontinuous change of crystal cell volume V with pressure. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Anisotropy of the ferromagnetic L10 phase in the Mn-Al-C alloys induced by high-pressure spark plasma sintering

Science.gov (United States)

Tyrman, Muriel; Ahmim, Smail; Pasko, Alexandre; Etgens, Victor; Mazaleyrat, Frédéric; Quetel-Weben, Simon; Perrière, Loïc; Guillot, Ivan

2018-05-01

The metastable τ-phase of MnAl equi-atomic compound belongs to a family of ferromagnetic alloys with L10 crystal structure. Stabilization of the phase by adding 2 at. % using manganese carbide (Mn23C6) enhances the magnetization in relation with the increase in lattice volume. It is thus a promising candidate for rare-earth-free permanent magnets. Coercivity of Mn-Al-C alloys being still weak, there is an interest to see to which extend sintering/transformation of the ɛ-phase by Spark Plasma Sintering (SPS) can increase the coercivity and the anisotropy. The structural and the magnetic properties were studied for samples sintered at 550 °C under uniaxial pressure of 100, 200, 300 and 400 MPa. Coercivity, remanence and anistotropy appears with the sintering pressure. The high pressure applied while sintering produces preferential orientation of the flake-shaped grains which influences the remanence.

High-pressure phase transformations of fluorite-type dioxides

International Nuclear Information System (INIS)

Lin-Gun Liu

1980-01-01

Phase transformations in six fluorite-type dioxides ('TbO 2 ', PbO 2 , 'PrO 2 ', CeO 2 , UO 2 and ThO 2 in the order of increasing cation size, where the quotation marks indicate non-stoichiometric materials) have been investigated in the diamond-anvil press coupled with laser heating. Together with earlier work, the results show that the post-fluorite phase transformations of these dioxides fall into two groups. The smaller cation group (HfO 2 , ZrO 2 and 'TbO 2 ') transforms to a cotunnite or a distorted cotunnite-type structure at pressures in the vicinity of 100 kbar and at about 1000 0 C. The larger cation group (from PbO 2 to ThO 2 ) is believed to transform to a different type of orthorhombic modification at high pressures. It is plausible that this high-pressure phase may possess a Ni 2 Si-related structure, as was observed in ThO 2 and 'PrO 2 ' at pressures greater than 150 and 200 kbar, respectively. (orig./ME)

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.

High-pressure X-ray diffraction, Raman, and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure.

Science.gov (United States)

Stavrou, Elissaios; Yao, Yansun; Zaug, Joseph M; Bastea, Sorin; Kalkan, Bora; Konôpková, Zuzana; Kunz, Martin

2016-08-12

Magnesium chloride (MgCl2) with the rhombohedral layered CdCl2-type structure (α-MgCl2) has been studied experimentally using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-principles density functional calculations. The results reveal a pressure-induced second-order structural phase transition to a hexagonal layered CdI2-type structure (β-MgCl2) at 0.7 GPa: the stacking sequence of the Cl anions are altered resulting in a reduction of the c-axis length. Theoretical calculations confirm this phase transition sequence and the calculated transition pressure is in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phase. According to our experimental results MgCl2 remains in a 2D layered phase up to 100 GPa and further, the 6-fold coordination of Mg cations is retained. Theoretical calculations of relative enthalpy suggest that this extensive pressure stability is due to a low enthalpy of the layered structure ruling out kinetic barrier effects. This observation is unusual, as it contradicts with the general structural behavior of highly compressed AB2 compounds.

Evidence for pressure-tuned quantum structural fluctuations in KCuF3

Science.gov (United States)

Yuan, S.; Kim, M.; Seeley, J.; Lal, S.; Abbamonte, P.; Cooper, S. L.

2012-02-01

Frustrated magnetic systems are currently of great interest because of the possibility that these materials exhibit novel ground states such as orbital and spin liquids. We provide evidence in the orbital-ordering material KCuF3 for pressure-tuned quantum melting of a static structural phase to a phase that dynamically fluctuates even near T ˜ 0K.[1] Pressure-dependent Raman scattering measurements show that applied pressure above P* ˜ 7kbar reverses a low temperature structural distortion in KCuF3, resulting in the development of a φ ˜ 0 fluctuational (quasielastic) response near T ˜ 0K. This pressure-induced fluctuational response is temperature independent and exhibits a characteristic fluctuation rate that is much larger than the temperature, γ >> KBT, consistent with quantum fluctuations of the CuF6 octahedra. We show that a previous developed model of pseudospin-phonon coupling qualitatively describes both the temperature- and pressure-dependent evolution of the Raman spectra of KCuF3. Work supported by the U.S. Department of Energy under Award No. DE-FG02-07ER46453 and by the National Science Foundation under Grant NSF DMR 08-56321. [4pt] [1] S. Yuan et al., arXiv:1107.1433 (2011).

Phase transition of La- chalcogenides under high pressure

Energy Technology Data Exchange (ETDEWEB)

Gupta, Dinesh Chandra [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior - 474 011 (India); Raypuria, Gajendra Singh, E-mail: gsraypuria@gmail.com [Department of Physics, Govt. K.R.G. P.G. Autonomous College, Gwalior - 474 001 (India)

2014-04-24

The lanthanum compounds have been found to undergo transition from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm) using CTIP model. The calculated values of cohesive energy, lattice constant, phase transition pressure, relative volume collapse agree well with the available measured data and better than those computed by earlier workers.

Pressure-induced phase transition in C sub 6 O sub 2 I sub 4

CERN Document Server

Nakayama, A; Takemura, K; Aoki, K; Carlon, R P

2002-01-01

Powder x-ray diffraction measurements on iodanil (C sub 6 O sub 2 I sub 4) have been carried out at pressures up to 39 GPa at room temperature with a diamond-anvil cell under the best hydrostatic conditions using helium as the pressure-transmitting medium. The diffraction patterns up to 23.3 GPa were fitted with a space group P 2 sub 1 /c. New peaks appeared above 26.8 GPa and their intensities increased with increasing pressure while the original ones observed for the low-pressure phase were gradually depressed. This phase transition was accompanied with a mixed state of low- and high-pressure phases over the wide pressure range between 26.8 and at least 39 GPa.

Exploration of phase transition in ThS under pressure: An ab-initio investigation

Science.gov (United States)

Sahoo, B. D.; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.

Moessbauer study of phase transitions under high hydrostatic pressures. 1

International Nuclear Information System (INIS)

Kapitanov, E.V.; Yakovlev, E.N.

1979-01-01

Experimental results of the hydrostatic pressure influence on Moessbauer spectrum parameters are obtained over the pressure range including the area of structural phase transition. A linear increase of the Moessbauer effect probability (recoilless fraction) is accompanied by a linear decrease of the electron density at tin nuclei within the pressure range foregoing the phase transition. The electric resistance and the recoilless fraction of the new phase of Mg 2 Sn are lower, but the electron density at tin nuclei is greater than the initial phase ones. Hydrostatic conditions allow to fix clearly the diphasic transition area and to determine the influence of the pressure on the Moessbauer line position and on the recoilless fraction of the high pressure phase. The phase transition heat Q = 415 cal mol -1 is calculated using recoilless fractions of the high and low pressure phases at 25 kbar. The present results are qualitatively and quantitatively different from the results, obtained at nonhydrostatic conditions. (author)

Raman studies of pressure and temperature induced phase transformations in calcite

International Nuclear Information System (INIS)

Exarhos, G.J.; Hess, N.J.

1992-01-01

This patent describes phase stability in the calcium carbonate system investigated as a simultaneous function of pressure and temperature up to 40 kbar and several hundred degrees Kelvin. Micro-Raman techniques were used to interrogate samples constrained within a resistively heated diamond anvil cell. Measured spectra allow unequivocal identification of crystalline phases and are used to refine the P,T phase diagram. Calcium carbonate was found to exhibit both reversible and irreversible transformation phenomena among the four known phases which exist under these conditions. Time-dependent Raman intensity variations as the material is perturbed from its equilibrium state allow real-time kinetics measurements to be performed. Evidence suggests that the order of certain observed transformations may be pressure dependent. The utility of Raman spectroscopy to follow transformation phenomena and to estimate fundamental thermophysical properties from the stress dependence of vibrational mode frequencies is demonstrated

Phase Field Theory and Analysis of Pressure-Shear Induced Amorphization and Failure in Boron Carbide Ceramic

Directory of Open Access Journals (Sweden)

John D. Clayton

2014-07-01

Full Text Available A nonlinear continuum phase field theory is developed to describe amorphization of crystalline elastic solids under shear and/or pressure loading. An order parameter describes the local degree of crystallinity. Elastic coefficients can depend on the order parameter, inelastic volume change may accompany the transition from crystal to amorphous phase, and transitional regions parallel to bands of amorphous material are penalized by interfacial surface energy. Analytical and simple numerical solutions are obtained for an idealized isotropic version of the general theory, for an element of material subjected to compressive and/or shear loading. Solutions compare favorably with experimental evidence and atomic simulations of amorphization in boron carbide, demonstrating the tendency for structural collapse and strength loss with increasing shear deformation and superposed pressure.

Pressure controlled transition into a self-induced topological superconducting surface state

KAUST Repository

Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

2014-01-01

Ab-initio calculations show a pressure induced trivial-nontrivial-trivial topological phase transition in the normal state of 1T-TiSe2. The pressure range in which the nontrivial phase emerges overlaps with that of the superconducting ground state. Thus, topological superconductivity can be induced in protected surface states by the proximity effect of superconducting bulk states. This kind of self-induced topological surface superconductivity is promising for a realization of Majorana fermions due to the absence of lattice and chemical potential mismatches. For appropriate electron doping, the formation of the topological superconducting surface state in 1T-TiSe 2 becomes accessible to experiments as it can be controlled by pressure.

Pressure controlled transition into a self-induced topological superconducting surface state

KAUST Repository

Zhu, Zhiyong

2014-02-07

Ab-initio calculations show a pressure induced trivial-nontrivial-trivial topological phase transition in the normal state of 1T-TiSe2. The pressure range in which the nontrivial phase emerges overlaps with that of the superconducting ground state. Thus, topological superconductivity can be induced in protected surface states by the proximity effect of superconducting bulk states. This kind of self-induced topological surface superconductivity is promising for a realization of Majorana fermions due to the absence of lattice and chemical potential mismatches. For appropriate electron doping, the formation of the topological superconducting surface state in 1T-TiSe 2 becomes accessible to experiments as it can be controlled by pressure.

Compressibility of the high-pressure rocksalt phase of ZnO

DEFF Research Database (Denmark)

Recio, J.M.; Blanco, M.A.; Luana, V.

1998-01-01

We report the results of a combined experimental and theoretical investigation on the stability and the volume behavior under hydrostatic pressure of the rocksalt (B1) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the ZnO B1...... phase are performed using the ab initio perturbed ion method and the local and nonlocal approximations to the density-functional theory. After the pressure induced transition from the wurtzite phase, we have found that a large fraction of the B1 high-pressure phase is retained when pressure is released....... The metastability of this ZnO polymorph is confirmed through the theoretical evaluation of the Hessian eigenvalues of a nine-parameter potential energy surface. This allows us to treat the experimental and theoretical pressure-volume data on an equal basis. In both cases, we have obtained values of the bulk modulus...

Structural phase transition and elastic properties of mercury chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Shriya, S. [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria)

2012-08-15

Pressure induced structural transition and elastic properties of ZnS-type (B3) to NaCl-type (B1) structure in mercury chalcogenides (HgX; X = S, Se and Te) are presented. An effective interionic interaction potential (EIOP) with long-range Coulomb, as well charge transfer interactions, Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbor ions and van der Waals interactions are considered. Emphasis is on the evaluation of the pressure dependent Poisson's ratio {nu}, the ratio R{sub BT/G} of B (bulk modulus) over G (shear modulus), anisotropy parameter, Shear and Young's modulus, Lame constant, Kleinman parameter, elastic wave velocity and thermodynamical property as Debye temperature. The Poisson's ratio behavior infers that Mercury chalcogenides are brittle in nature. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of elastic and thermodynamical properties explicitly the ductile (brittle) nature of HgX and still awaits experimental confirmations. Highlights: Black-Right-Pointing-Pointer Vast volume discontinuity in phase diagram infers transition from ZnS to NaCl structure. Black-Right-Pointing-Pointer The shear elastic constant C{sub 44} is nonzero confirms the mechanical stability. Black-Right-Pointing-Pointer Pressure dependence of {theta}{sub D} infers the softening of lattice with increasing pressure. Black-Right-Pointing-Pointer Estimated bulk, shear and tetragonal moduli satisfied elastic stability criteria. Black-Right-Pointing-Pointer In both B3 and B1 phases, C{sub 11} and C{sub 12} increase linearly with pressure.

Phase transformations in a Cu−Cr alloy induced by high pressure torsion

International Nuclear Information System (INIS)

Korneva, Anna; Straumal, Boris; Kilmametov, Askar; Chulist, Robert; Straumal, Piotr; Zięba, Paweł

2016-01-01

Phase transformations induced by high pressure torsion (HPT) at room temperature in two samples of the Cu-0.86 at.% Cr alloy, pre-annealed at 550 °C and 1000 °C, were studied in order to obtain two different initial states for the HPT procedure. Observation of microstructure of the samples before HPT revealed that the sample annealed at 550 °C contained two types of Cr precipitates in the Cu matrix: large particles (size about 500 nm) and small ones (size about 70 nm). The sample annealed at 1000 °C showed only a little fraction of Cr precipitates (size about 2 μm). The subsequent HPT process resulted in the partial dissolution of Cr precipitates in the first sample and dissolution of Cr precipitates with simultaneous decomposition of the supersaturated solid solution in another. However, the resulting microstructure of the samples after HPT was very similar from the standpoint of grain size, phase composition, texture analysis and hardness measurements. - Highlights: • Cu−Cr alloy with two different initial states was deformed by HPT. • Phase transformations in the deformed materials were studied. • SEM, TEM and X-ray diffraction techniques were used for microstructure analysis. • HPT leads to formation the same microstructure independent of the initial state.

Theoretical potential for low energy consumption phase change memory utilizing electrostatically-induced structural phase transitions in 2D materials

Science.gov (United States)

Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.

2018-01-01

Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.

High-pressure phase transitions of strontianite

Science.gov (United States)

Speziale, S.; Biedermann, N.; Reichmann, H. J.; Koch-Mueller, M.; Heide, G.

2015-12-01

Strontianite (SrCO3) is isostructural to aragonite, a major high-pressure polymorph of calcite. Thus it is a material of interest to investigate the high-pressure phase behavior of aragonite-group minerals. SrCO3 is a common component of natural carbonates and knowing its physical properties at high pressures is necessary to properly model the thermodynamic properties of complex carbonates, which are major crustal minerals but are also present in the deep Earth [Brenker et al., 2007] and control carbon cycling in the Earth's mantle. The few available high-pressure studies of SrCO3 disagree regarding both pressure stability and structure of the post-aragonite phase [Lin & Liu, 1997; Ono et al., 2005; Wang et al. 2015]. To clarify such controversies we investigated the high-pressure behavior of synthetic SrCO3 by Raman spectroscopy. Using a diamond anvil cell we compressed single-crystals or powder of strontianite (synthesized at 4 GPa and 1273 K for 24h in a multi anvil apparatus), and measured Raman scattering up to 78 GPa. SrCO3 presents a complex high-pressure behavior. We observe mode softening above 20 GPa and a phase transition at 25 - 26.9 GPa, which we interpret due to the CO3 groups rotation, in agreement with Lin & Liu [1997]. The lattice modes in the high-pressure phase show dramatic changes which may indicate a change from 9-fold coordinated Sr to a 12-fold-coordination [Ono, 2007]. Our results confirm that the high-pressure phase of strontianite is compatible with Pmmn symmetry. References Brenker, F.E. et al. (2007) Earth and Planet. Sci. Lett., 260, 1; Lin, C.-C. & Liu, L.-G. (1997) J. Phys. Chem. Solids, 58, 977; Ono, S. et al. (2005) Phys. Chem. Minerals, 32, 8; Ono, S. (2007) Phys. Chem. Minerals, 34, 215; Wang, M. et al. (2015) Phys Chem Minerals 42, 517.

Reconstructive structural phase transitions in dense Mg

International Nuclear Information System (INIS)

Yao Yansun; Klug, Dennis D

2012-01-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied. (paper)

Anomalous phase transition of InN nanowires under high pressure

International Nuclear Information System (INIS)

Tang Shun-Xi; Zhu Hong-Yang; Jiang Jun-Ru; Wu Xiao-Xin; Dong Yun-Xuan; Zhang Jian; Cui Qi-Liang; Yang Da-Peng

2015-01-01

Uniform InN nanowires were studied under pressures up to 35.5 GPa by using in situ synchrotron radiation x-ray diffraction technique at room temperature. An anomalous phase transition behavior has been discovered. Contrary to the results in the literature, which indicated that InN undergoes a fully reversible phase transition from the wurtzite structure to the rocksalt type structure, the InN nanowires in this study unusually showed a partially irreversible phase transition. The released sample contained the metastable rocksalt phase as well as the starting wurtzite one. The experimental findings of this study also reveal the potentiality of high pressure techniques to synthesize InN nanomaterials with the metastable rocksalt type structure, in addition to the generally obtained zincblende type one. (paper)

Pressure-temperature phase behavior of mixtures of natural sphingomyelin and ceramide extracts.

Science.gov (United States)

Barriga, Hanna M G; Parsons, Edward S; McCarthy, Nicola L C; Ces, Oscar; Seddon, John M; Law, Robert V; Brooks, Nicholas J

2015-03-31

Ceramides are a group of sphingolipids that act as highly important signaling molecules in a variety of cellular processes including differentiation and apoptosis. The predominant in vivo synthetic pathway for ceramide formation is via sphingomyelinase catalyzed hydrolysis of sphingomyelin. The biochemistry of this essential pathway has been studied in detail; however, there is currently a lack of information on the structural behavior of sphingomyelin- and ceramide-rich model membrane systems, which is essential for developing a bottom-up understanding of ceramide signaling and platform formation. We have studied the lyotropic phase behavior of sphingomyelin-ceramide mixtures in excess water as a function of temperature (30-70 °C) and pressure (1-200 MPa) by small- and wide-angle X-ray scattering. At low ceramide concentrations the mixtures form the ripple gel phase (P(β)') below the gel transition temperature for sphingomyelin, and this observation has been confirmed by atomic force microscopy. Formation of the ripple gel phase can also be induced at higher temperatures via the application of hydrostatic pressure. At high ceramide concentration an inverse hexagonal phase (HII) is formed coexisting with a cubic phase.

Improving Liquid Entry Pressure of Polyvinylidene Fluoride (PVDF Membranes by Exploiting the Role of Fabrication Parameters in Vapor-Induced Phase Separation VIPS and Non-Solvent-Induced Phase Separation (NIPS Processes

Directory of Open Access Journals (Sweden)

Faisal Abdulla AlMarzooqi

2017-02-01

Full Text Available Polyvinylidene fluoride (PVDF is a popular polymer material for making membranes for several applications, including membrane distillation (MD, via the phase inversion process. Non-solvent-induced phase separation (NIPS and vapor-induced phase separation (VIPS are applied to achieve a porous PVDF membrane with low mass-transfer resistance and high contact angle (hydrophobicity. In this work, firstly, the impacts of several preparation parameters on membrane properties using VIPS and NIPS were studied. Then, the performance of the selected membrane was assessed in a lab-scale direct-contact MD (DCMD unit. The parametric study shows that decreasing PVDF concentration while increasing both relative humidity (RH and exposure time increased the contact angle and bubble-point pore size (BP. Those trends were investigated further by varying the casting thickness. At higher casting thicknesses and longer exposure time (up to 7.5 min, contact angle (CA increased but BP significantly decreased. The latter showed a dominant trend leading to liquid entry pressure (LEP increase with thickness.

First-principles study of electronic and structural properties and examining the effect of pressure on structure and energy gap in In N phases

International Nuclear Information System (INIS)

Bouchani, A.; Arabi, H.; Abolhasani, M. R.

2007-01-01

The electronic and structural properties of both zinc-blende and wurtzite phases of In N were investigated by using full potential augmented plane wave method within density functional theory. For exchange correlation potential, local density approximation, generalized gradient approximation and an alternative form of generalized gradient approximation proposed by Engel and Vosko (EV-generalized gradient approximation ) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other theoretical work and closer to experimental data. The lattice constants, bulk modulus are calculated for each of both phases. We have also investigated the structural transitions of In N and have calculated the transition pressure between zinc-blende and rock salt phases.

First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure

Science.gov (United States)

He, Li-Zhi; Zhu, Jun; Zhang, Lin

2018-02-01

Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0 K, the phase boundary of C15 to C36 is 207.79 GPa, and the phase transition from C36 to C14 is 265.61 GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.

Pressure-Induced Polyamorphic Transition in Nanoscale TiO2

International Nuclear Information System (INIS)

Swamy, Varghese; Muddle, Barry C.

2009-01-01

The detection and characterization of pressure-induced amorphization in 20 GPa and ambient temperature is documented. The characterization employed in situ high-pressure angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy in diamond-anvil cells. Comparative Raman spectroscopy allows the local structures of the high-density amorphous (HDA) form obtained at high pressures and its low-pressure (<10-15 GPa) low-density amorphous (LDA) analogue to be related to the baddeleyite-TiO2 and TiO2-II structures, respectively. The pressure-induced amorphization and the HDA-LDA transition in nanoscale TiO2 bear broad similarities to transitions in the Si and H2O systems.

Indirect phase transition of TiC, ZrC, and HfC crystal structures

Energy Technology Data Exchange (ETDEWEB)

Abavare, Eric K.K.; Dodoo, Samuel N.A. [Department of Physics, Kwame Nkrumah University of Science and Technology, Kumasi (Ghana); Uchida, Kazuyuki; Oshiyama, Atsushi [Department of Applied Physics, The University of Tokyo, Hongo, Tokyo (Japan); Nkurumah-Buandoh, George K.; Yaya, Abu [Department of Physics, University of Ghana, Legon (Ghana)

2016-06-15

We have performed first-principles calculations to analyze the electronic structures, static, and dynamical structural stabilities of the pressure-induced phase transformation of refractory compounds (transition-metal carbides) from NaCl-type (B1) to CsCl-type (B2) via zinc-blende phase using the plane-wave pseudopotential approach in the framework of the generalized gradient approximation (GGA) for the exchange and correlation functional. The ground-state properties, equilibrium lattice constant, bulk moduli, and band structures are determined for the stoichiometry of the compounds and compared with known experimental and theoretical values. We find that the phase-transition pressure for the indirect phase transition from B1→B2 via zinc-blende structure is about 17-fold for TiC, 12-fold for both ZrC and HfC, respectively, when compared with the direct phase transition. Calculated phonon instability exists for the CsCl-B2 phase, which can prevent the structures from forming and contrary to the zinc-blende and the NaCl-B1 phases. The band dispersion and electronic density of states for B1 and B2 crystal phases were explored and found to indicate metallic character in contrast with the zinc-blende phase, which has a pseudogap opening in the bandgap region suggesting a semiconducting property and also a frequency gap in the phonon spectrum. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure

International Nuclear Information System (INIS)

Xiao, H.Y.; Gao, Fei; Zu, X.T.; Weber, W.J.

2010-01-01

High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation mechanism is consistent with that for other zinc blende semiconductors obtained from the same method. Detailed structural analysis showed that there is no bond breaking involved in the phase transition.

Crystal structure and elasticity of Al-bearing phase H under high pressure

Directory of Open Access Journals (Sweden)

Guiping Liu

2018-05-01

Full Text Available Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2 are very different from Mg end-member (MgSiO4H2 phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al and Mg0.75Si0.75Al0.5O4H2 (25at% Al. However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K, shear modulus (G, compressional wave velocity (Vp and shear wave velocity (Vs increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.

First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

Science.gov (United States)

Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

2018-04-01

Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

Predicted crystal structures of molybdenum under high pressure

Energy Technology Data Exchange (ETDEWEB)

Wang, Bing; Zhang, Guang Biao [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Institute of Applied Physics, Guizhou Normal College, Guiyang 550018 (China)

2013-04-15

Highlights: ► A double-hexagonal close-packed (dhcp) structure of molybdenum is predicted. ► Calculated acoustic velocity confirms the bcc–dhcp phase transition at 660 GPa. ► The valence electrons of dhcp Mo are mostly localized in the interstitial sites. -- Abstract: The high-pressure structures of molybdenum (Mo) at zero temperature have been extensively explored through the newly developed particle swarm optimization (PSO) algorithm on crystal structural prediction. All the experimental and earlier theoretical structures were successfully reproduced in certain pressure ranges, validating our methodology in application to Mo. A double-hexagonal close-packed (dhcp) structure found by Mikhaylushkin et al. (2008) [12] is confirmed by the present PSO calculations. The lattice parameters and physical properties of the dhcp phase were investigated based on first principles calculations. The phase transition occurs only from bcc phase to dhcp phase at 660 GPa and at zero temperature. The calculated acoustic velocities also indicate a transition from the bcc to dhcp phases for Mo. More intriguingly, the calculated density of states (DOS) shows that the dhcp structure remains metallic. The calculated electron density difference (EDD) reveals that its valence electrons are localized in the interstitial regions.

Structural phase transition and electronic properties in samarium chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

2016-05-06

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

Hydrogen Induced Crack and Phase Transformation in Hydrogen Pressured Tensile Test of 316L Stainless Steel

Energy Technology Data Exchange (ETDEWEB)

Baek, Un Bong; Nam, Sung Hoon [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of); Choe, Byung Hak; Shim, Jong Hun [Gangneung-Wonju National University, Gangneung (Korea, Republic of); Kim, Young Uk [Hanyang University, Ansan (Korea, Republic of); Kim, Young Suk; Kim, Sung Soo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Hong, Keyyong [Korea Research Institute of Ship and Ocean Engineering, Deajeon (Korea, Republic of)

2015-02-15

The aim of this investigation is to prove the mechanism of hydrogen induced crack (HIC) of 316L stainless steels in hydrogen pressured tensile test. Microstructures like twin, planar slip, and abnormal phase transformation around the HIC were analyzed by transmission electron microscopy. Deformation twin accompanied by planar slip could be related to the main cause of HIC in the hydrogen pressured tensile condition, because intragranular HICs were mainly observed along the boundaries of twins and planar slip lines. An abnormal forbidden diffraction was also accompanied by HIC in the hydrogen attacked area. Examination of the HIC mechanism in austenitic stainless steel can be applied to the fitness of use for alloys with the possibility of various susceptible cracks in a hydrogen and stress atmosphere.

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

International Nuclear Information System (INIS)

Tomic, Milan

2013-01-01

The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe 2 As 2 and CaFe 2 As 2 under the application of external pressure. BaFe 2 As 2 and CaFe 2 As 2 belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe 2 As 2 and CaFe 2 As 2 . In the case of BaFe 2 As 2 , an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the critical pressure of the phase transition by an order of magnitude

Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement.

Science.gov (United States)

Yang, Lei; Guo, Yanjie; Diao, Dongfeng

2017-05-31

Recently, water flow confined in nanochannels has become an interesting topic due to its unique properties and potential applications in nanofluidic devices. The trapped water is predicted to experience high pressure in the gigapascal regime. Theoretical and experimental studies have reported various novel structures of the confined water under high pressure. However, the role of this high pressure on the dynamic properties of water has not been elucidated to date. In the present study, the structure evolution and interfacial friction behavior of water constrained in a graphene nanochannel were investigated via molecular dynamics simulations. Transitions of the confined water to different ice phases at room temperature were observed in the presence of lateral pressure at the gigapascal level. The friction coefficient at the water/graphene interface was found to be dependent on the lateral pressure and nanochannel height. Further theoretical analyses indicate that the pressure dependence of friction is related to the pressure-induced change in the structure of water and the confinement dependence results from the variation in the water/graphene interaction energy barrier. These findings provide a basic understanding of the dynamics of the nanoconfined water, which is crucial in both fundamental and applied science.

Phase diagram of pressure-induced superconductor β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) with localized magnetic moments

Science.gov (United States)

Choi, E. S.; Graf, D.; Tokumoto, T.; Brooks, J. S.; Yamada, Jun-Ichi

2007-03-01

We have investigated transport and magnetization properties of β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) as a function of pressure, temperature and magnetic field. The title material undergoes metal-insulator transitions above 100 K at ambient pressure. The insulating phase is suppressed with pressure and superconductivity eventually appears above Pc= 4.5 kbar (X=Cl) and 13 kbar (X=Br). The general temperature-pressure (TP) phase diagram is similar each other, while higher pressure is required for X=Br compounds to suppress the insulating state and induce the superconductivity. Pressure dependent DC magnetization studies on β-(BDA-TTP)2FeCl4 compound revealed that the AFM ordering persist well above Pc. In spite of similarity of phase diagram between M=Fe and M=Ga compounds, magnetoresistance results show distinct behaviors, which indicates the magnetic interaction with the conduction electrons are still effective. The comparison between X=Cl and X=Br compounds suggests the anion-size effect rather than the existence of localized magnetic moments plays more important role in determining the ground state.

High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

Science.gov (United States)

Yao, Yansun; Stavrou, Elissaios; Goncharov, Alexander F.; Majumdar, Arnab; Wang, Hui; Prakapenka, Vitali B.; Epshteyn, Albert; Purdy, Andrew P.

2017-06-01

A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

Pressure-induced magnetic transition in Fe sub 4 N probed by Fe K-edge XMCD measurement

CERN Document Server

Ishimatsu, N; Maruyama, H; Kawamura, N; Suzuki, M; Ohishi, Y; Ito, M; Nasu, S; Kawakami, T

2003-01-01

X-ray magnetic circular dichroism (XMCD) of gamma'-iron nitride (Fe sub 4 N) was recorded at Fe K-edge under high pressure up to 27 GPa. The XMCD intensity decreased remarkably with pressure, and vanished at 24 GPa. Compressibility was measured by the X-ray diffraction method. These results indicate that Fe sub 4 N undergoes a second-order phase transition from the ferromagnetic state to a paramagnetic state without any structural change. The pressure-induced demagnetizing process is discussed in terms of the Fe magnetic states in the local environment.

Multilayer Pressure Vessel Materials Testing and Analysis. Phase 1

Science.gov (United States)

Cardinal, Joseph W.; Popelar, Carl F.; Page, Richard A.

2014-01-01

To provide NASA a comprehensive suite of materials strength, fracture toughness and crack growth rate test results for use in remaining life calculations for aging multilayer pressure vessels, Southwest Research Institute (R) (SwRI) was contracted in two phases to obtain relevant material property data from a representative vessel. This report describes Phase 1 of this effort which includes a preliminary material property assessment as well as a fractographic, fracture mechanics and fatigue crack growth analyses of an induced flaw in the outer shell of a representative multilayer vessel that was subjected to cyclic pressure test. SwRI performed this Phase 1 effort under contract to the Digital Wave Corporation in support of their contract to Jacobs ATOM for the NASA Ames Research Center.

Superconductivity and its pressure variation in GaAs

International Nuclear Information System (INIS)

Nirmala Louis, C.; Jayam, Sr. Gerardin; Amalraj, A.

2005-01-01

The electronic band structure, metallization, phase transition and superconducting transition of gallium arsenide under pressure are studied using TB-LMTO method. Metallization occurs via indirect closing of band gap between Γ and X points. GaAs becomes superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The ground state properties are analyzed by fitting the calculated total energies to the Birch-Murnaghan's equation of state. The superconducting transition temperatures (T c ) obtained as a function of pressure for both the ZnS and NaCl structures and GaAs comes under the class of pressure induced superconductor. When pressure is increased T c increases in both the normal and high pressure structures. The dependence of T c on electron-phonon mass enhancement factor λ shows that GaAs is an electron-phonon-mediated superconductor. Also it is found that GaAs retained in their normal structure under high pressure give appreciably high T c . (author)

Pressure-induced phase transformation in ZrW2O8 - Compressibility and thermal expansion of the orthorhombic phase

International Nuclear Information System (INIS)

Hu, Z.; Jorgensen, J.D.; Teslic, S.; Short, S.; Argyriou, D.N.

1997-01-01

In situ neutron powder diffraction has been used to show that the application of hydrostatic pressure at room temperature produces a transformation of ZrW 2 O 8 from the cubic to an orthorhombic phase beginning at 2.1 kbar and completed by 3.1 kbar, with a 5% reduction in volume. After release of pressure, the orthorhombic phase is retained at room temperature. Its thermal expansion is negative below room temperature, but is positive above room temperature with a transformation back to the cubic phase at about 390 K. The WO 4 groups are found to play the dominant role in both phase transformations. The volume compressibilities of the cubic and orthorhombic phases are 1.38 x 10 -3 and 1.53 x 10 -3 kbar -1 , respectively. (orig.)

Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics

International Nuclear Information System (INIS)

Costa, S C; Pizani, P S; Rino, J P; Borges, D S

2005-01-01

The temperature- and pressure-induced structural phase transition in PbTiO 3 is studied with the isoenthalpic-isobaric molecular-dynamics method, using an effective two-body interaction potential. The tetragonal to cubic transformation is successfully reproduced with both temperature and pressure. The behaviour of lattice parameters, vibrational density of states, and phonon anharmonicity with temperature and pressure are in very good agreement with experimental data. Two- and three-body correlations were analysed through pair distribution functions, coordination numbers and bond-angle distributions

Exploring high-pressure FeB{sub 2}: Structural and electronic properties predictions

Energy Technology Data Exchange (ETDEWEB)

Harran, Ismail [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Al Fashir University (Sudan); Wang, Hongyan [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Chen, Yuanzheng, E-mail: cyz@calypso.org.cn [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Jia, Mingzhen [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Wu, Nannan [School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science & Technology, Baotou, 014010 (China)

2016-09-05

The high pressure (HP) structural phase of FeB{sub 2} compound is investigated by using first-principles crystal structure prediction based on the CALYPSO technique. A thermodynamically stable phase of FeB{sub 2} with space group Imma is predicted at pressure above 225 GPa, which is characterized by a layered orthorhombic structure containing puckered graphite-like boron layers. Its electronic and mechanical properties are identified and analyzed. The feature of band structures favors the occurrence of superconductivity, whereas, the calculated Pugh's ratio reveals that the HP Imma structure exhibits ductile mechanical property. - Highlights: • The high pressure structural phase of FeB{sub 2} compound is firstly investigated by the CALYPSO technique. • A thermodynamically stable Imma phase of FeB{sub 2} is predicted at pressure above 225 GPa. • The Imma structure is characterized by a 2D boron network containing puckered graphite-like boron layers. • The band feature of Imma structure favors the occurrence of superconductivity. • The calculated Pugh's ratio suggests that the Imma structure exhibits ductile mechanical property.

High-pressure behavior of methylammonium lead iodide (MAPbI_3) hybrid perovskite

International Nuclear Information System (INIS)

Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

2016-01-01

In this paper we provide an accurate high-pressure structural and optical study of the MAPbI_3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

High-pressure behavior of methylammonium lead iodide (MAPbI3) hybrid perovskite

Science.gov (United States)

Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

2016-05-01

In this paper we provide an accurate high-pressure structural and optical study of the MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

Science.gov (United States)

Bhandari, Churna; Lambrecht, Walter R. L.

2018-06-01

While the tetragonal antiferro-electrically distorted (AFD) phase with space group I 4 / mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is found to have slightly lower energy than the I 4 / mcm phase in spite of the fact that its parent, in-phase tilted P 4 / mbm phase is not found to occur. Our calculated enthalpies of formation show that the I 4 / mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I 4 / mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.

Influence of magnetic field, chemical pressure and hydrostatic pressure on the structural and magnetocaloric properties of the Mn-Ni-Ge system

Science.gov (United States)

Taubel, Andreas; Gottschall, Tino; Fries, Maximilian; Faske, Tom; Skokov, Konstantin P.; Gutfleisch, Oliver

2017-11-01

The magnetic, structural and thermomagnetic properties of the MM’X material system of MnNiGe are evaluated with respect to their utilization in magnetocaloric refrigeration. The effects of separate and simultaneous substitution of Fe for Mn and Si on the Ge site are analysed in detail to highlight the benefits of the isostructural alloying method. A large range of compounds with precisely tunable structural and magnetic properties and the tuning of the phase transition by chemical pressure are compared to the effect of hydrostatic pressure on the martensitic transition. We obtained very large isothermal entropy changes Δ S_iso of up to -37.8 J kg-1 K-1 based on magnetic measurements for (Mn,Fe)NiGe in moderate fields of 2 T. The enhanced magnetocaloric properties for transitions around room temperature are demonstrated for samples with reduced Ge, a resource critical element. An adiabatic temperature change of 1.3 K in a magnetic field change of 1.93 T is observed upon direct measurement for a sample with Fe and Si substitution. However, the high volume change of 2.8% results in an embrittlement of large particles into several smaller fragments and leads to a sensitivity of the magnetocaloric properties towards sample shape and size. On the other hand, this large volume change enables to induce the phase transition with a large shift of the transition temperature by application of hydrostatic pressure (72 K GPa-1 ). Thus, the effect of 1.88 GPa is equivalent to a substitution of 10% Fe for Mn and can act as an additional stimulus to induce the phase transition and support the low magnetic field dependence of the phase transition temperature for multicaloric applications.

High pressure phase transitions in Europous oxide

International Nuclear Information System (INIS)

Kremser, D.T.

1982-01-01

The pressure-volume relationship for EuO was investigated to 630 kilobars at room temperature with a diamond-anvil, high-pressure cell. Volumes were determined by x-ray diffraction; pressures were determined by the ruby R 1 fluorescence method. The preferred interpretation involves normal compression behavior for EuO, initially in the B1 (NaCl-type) structure, to about 280 kilobars. Between approx. =280 and approx. =350 kilobars a region of anomalous compressibility in which the volume drops continuously by approximately 2% is observed. A second-order electronic transition is proposed with the 6s band overlapping with the 4f levels, thereby reducing the volume of EuO without changing the structure. This is not a semiconductor-to-metal transition. In reflected light, this transition is correlated with a subtle and continuous change in color from brown-black to a light brown. The collapsed B1 phase (postelectronic transition) is stable between approx. =350 and approx. =400 kilobars. At about 400 kilobars the collapsed B1 structure transforms to the B2 (CsCl-type) structure, with a zero pressure-volume change of approximately 12 +/- 1.5%

Novel X-ray phase-contrast tomography method for quantitative studies of heat induced structural changes in meat

DEFF Research Database (Denmark)

Miklos, Rikke; Nielsen, Mikkel Schou; Einarsdottir, Hildur

2014-01-01

The objective of this study was to evaluate the use of X-ray phase-contrast tomography combined with 3D image segmentation to investigate the heat induced structural changes in meat. The measurements were performed at the Swiss synchrotron radiation light source using a grating interferometric...... and separated into a water phase and a gel phase formed by the sarcoplasmic proteins in the exudate. The results show that X-ray phase contrast tomography offers unique possibilities in studies both the meat structure and the different meat component such as water, fat, connective tissue and myofibrils...

Elastic, thermal and high pressure structural properties of heavy rare earth antimonides

International Nuclear Information System (INIS)

Soni, P.; Pagare, G.; Sanyal, S.P.

2009-01-01

Pressure induced structural phase transition of two heavy rare earth antimonides (RESb; RE=Ho, Er) have been studied theoretically by using an inter-ionic potential theory. This method has been found quite satisfactory in the case of pnictides of rare earth and describes the crystal properties in the framework of rigid-ion modal. The long-range Coulomb interaction, short-range repulsive interaction and van der Waals (vdW) interactions are properly incorporated in this theory. These compounds exhibit first order crystallographic phase transition from their NaCl-type structure to CsCl-type structure at 27 GPa and 33.2 GPa, respectively. The bulk moduli of RESb compounds are compared with the experimental values of elastic constants. We have also calculated the Debye temperature by incorporating the elastic constants for both the rare earth antimonides. (author)

High-pressure modifications of CaZn2, SrZn2, SrAl2, and BaAl2: Implications for Laves phase structural trends

International Nuclear Information System (INIS)

Kal, Subhadeep; Stoyanov, Emil; Belieres, Jean-Philippe; Groy, Thomas L.; Norrestam, Rolf; Haeussermann, Ulrich

2008-01-01

High-pressure forms of intermetallic compounds with the composition CaZn 2 , SrZn 2 , SrAl 2 , and BaAl 2 were synthesized from CeCu 2 -type precursors (CaZn 2 , SrZn 2 , SrAl 2 ) and Ba 21 Al 40 by multi-anvil techniques and investigated by X-ray powder diffraction (SrAl 2 and BaAl 2 ), X-ray single-crystal diffraction (CaZn 2 ), and electron microscopy (SrZn 2 ). Their structures correspond to that of Laves phases. Whereas the dialuminides crystallize in the cubic MgCu 2 (C15) structure, the dizincides adopt the hexagonal MgZn 2 (C14) structure. This trend is in agreement with the structural relationship displayed by sp bonded Laves phase systems at ambient conditions. - Graphical abstract: CeCu 2 -type polar intermetallics can be transformed to Laves phases upon simultaneous application of pressure and temperature. The observed structures are controlled by the valence electron concentration

Magnetic phase diagram of UNi2Si2 under magnetic field and high-pressure

International Nuclear Information System (INIS)

Honda, F.; Oomi, G.; Svoboda, P.; Syshchenko, A.; Sechovsky, V.; Khmelevski, S.; Divis, M.; Andreev, A.V.; Takeshita, N.; Mori, N.; Menovsky, A.A.

2001-01-01

Measurements of electrical resistance under high pressure and neutron diffraction in high-magnetic field of single crystalline UNi 2 Si 2 have been performed. We have found the analogy between the p-T and B-T magnetic phase diagrams. It is also found that the propagation vector q Z of incommensurate antiferromagnetic phase decreases with increasing magnetic field. A new pronounced pressure-induced incommensurate-commensurate magnetic phase transition has been detected

Effect of pressure on the structural properties and electronic band structure of GaSe

Energy Technology Data Exchange (ETDEWEB)

Schwarz, U.; Olguin, D.; Syassen, K. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Cantarero, A. [Department of Materials Sciences, University of Valencia, 46000 Burjasot (Spain); Hanfland, M. [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France)

2007-01-15

The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the {epsilon}-GaSe to a disordered NaCl-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered {epsilon}-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct experimental determination yet. Based on the optimized structural parameters, we report calculations of band gap changes of {epsilon}-GaSe under pressure. The optical response and electronic band structure of the metallic high-pressure phase of GaSe are discussed briefly. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Structure of dense shock-melted alkali halides: Evidence for a continuous pressure-induced structural transition in the melt

International Nuclear Information System (INIS)

Ross, M.; Rogers, F.J.

1985-01-01

Hypernetted-chain equation calculations have been made for the ion-ion pair distribution functions in shock-melted CsI, CsBr, KBr, KCl, NaCl, and LiF. The results show that the melt undergoes a gradual pressure-induced structural change from an open NaCl-like structure with six nearest neighbors of opposite charge to one that has a rare-gas close-packed-like arrangement containing about 12 neighbors of mixed charge. These effects are most pronounced for the larger ions in which the short-range repulsions are stronger relative to long-range Coulomb attractions

Average Structure Evolution of δ-phase Pu-Ga Alloys

Energy Technology Data Exchange (ETDEWEB)

Smith, Alice Iulia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Page, Katharine L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Gourdon, Olivier [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Siewenie, Joan E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Richmond, Scott [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Saleh, Tarik A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ramos, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Schwartz, Daniel S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2015-03-30

[Full Text] Plutonium metal is a highly unusual element, exhibiting six allotropes at ambient pressure, from room temperature to its melting point. Many phases of plutonium metal are unstable with temperature, pressure, chemical additions, and time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long time periods. The fcc δ-phase deserves additional attention, not only in the context of understanding the electronic structure of Pu, but also as one of the few high-symmetry actinide phases that can be stabilized down to ambient pressure and room temperature by alloying it with trivalent elements. We will present results on recent work on aging of Pu-2at.%Ga and Pu-7at.%Ga alloys

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.

Pressure induced magnetic phase transition in RhFe{sub 3}N and IrFe{sub 3}N: An ab-initio study

Energy Technology Data Exchange (ETDEWEB)

Puvaneswari, S. [Department of physics, E.M.G.Yadava women’s college, Madurai, Tamilnadu-625014 (India); Manikandan, M. [Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India); Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com

2016-05-06

The structural, electronic, elastic and magnetic properties of RhFe{sub 3}N and IrFe{sub 3}N are investigated using ab-initio calculations based on density functional theory as implemented in VASP code within the gradient generalized approximation. The non-spin polarized and spin polarized calculations are performed for these nitrides at normal and high pressures. It is found that these ternary nitrides are stable in ferromagnetic state at normal pressure. The lattice constant and bulk modulus values are calculated. The electronic structure reveals that these nitrides are metallic at normal pressure. The calculated elastic constants indicate that they are mechanically stable at ambient pressure. Ferromagnetic to nonmagnetic phase transition is observed in RhFe{sub 3}N and IrFe{sub 3}N at high pressure. Ferromagnetism is quenched in these nitrides at high pressure.

Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions

International Nuclear Information System (INIS)

Xiao, Jianwei; Du, Jinglian; Wen, Bin; Zhang, Xiangyi; Melnik, Roderick; Kawazoe, Yoshiyuki

2014-01-01

Phase stability limit of cubic boron nitride (c-BN) has been investigated by the crystal structure search technique. It indicated that this limit is ∼1000 GPa at hydrostatic pressure condition. Above this pressure, c-BN turns into a metastable phase with respect to rocksalt type boron nitride (rs-BN). However, rs-BN cannot be retained at 0 GPa owing to its instability at pressure below 250 GPa. For non-hydrostatic pressure conditions, the phase stability limit of c-BN is substantially lower than that under hydrostatic pressure conditions and it is also dramatically different for other pressure mode

High-pressure phases of Weyl semimetals NbP, NbAs, TaP, and TaAs

Science.gov (United States)

Guo, ZhaoPeng; Lu, PengChao; Chen, Tong; Wu, JueFei; Sun, Jian; Xing, DingYu

2018-03-01

In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family (NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I41 md→ P6¯ m2→ P21/ c→ Pm3¯ m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6¯ m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6¯ m2-TaAs.

Morphological bubble evolution induced by air diffusion on submerged hydrophobic structures

Science.gov (United States)

Lv, Pengyu; Xiang, Yaolei; Xue, Yahui; Lin, Hao; Duan, Huiling

2017-03-01

Bubbles trapped in the cavities always play important roles in the underwater applications of structured hydrophobic surfaces. Air exchange between bubbles and surrounding water has a significant influence on the morphological bubble evolution, which in turn frequently affects the functionalities of the surfaces, such as superhydrophobicity and drag reduction. In this paper, air diffusion induced bubble evolution on submerged hydrophobic micropores under reduced pressures is investigated experimentally and theoretically. The morphological behaviors of collective and single bubbles are observed using confocal microscopy. Four representative evolution phases of bubbles are captured in situ. After depressurization, bubbles will not only grow and coalesce but also shrink and split although the applied pressure remains negative. A diffusion-based model is used to analyze the evolution behavior and the results are consistent with the experimental data. A criterion for bubble growth and shrinkage is also derived along with a phase diagram, revealing that the competition of effective gas partial pressures across the two sides of the diffusion layer dominates the bubble evolution process. Strategies for controlling the bubble evolution behavior are also proposed based on the phase diagram. The current work provides a further understanding of the general behavior of bubble evolution induced by air diffusion and can be employed to better designs of functional microstructured hydrophobic surfaces.

Structural Changes of PVDF Membranes by Phase Separation Control

International Nuclear Information System (INIS)

Lee, Semin; Kim, Sung Soo

2016-01-01

Thermally induced phase separation (TIPS) and nonsolvent induced phase separation (NIPS) were simultaneously induced for the preparation of flat PVDF membranes. N-methyl-2-pyrrolidone (NMP) was used as a solvent and dibutyl-phthlate (DBP) was used as a diluent for PVDF. When PVDF was melt blended with NMP and DBP, crystallization temperature was lowered for TIPS and unstable region was expanded for NIPS. Ratio of solvent to diluent changed the phase separation mechanism to obtain the various membrane structures. Contact mode of dope solution with nonsolvent determined the dominant phase separation behavior. Since heat transfer rate was greater than mass transfer rate, surface structure was formed by NIPS and inner structure was by TIPS. Quenching temperature of dope solution also affected the phase separation mechanism and phase separation rate to result in the variation of structure

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

Energy Technology Data Exchange (ETDEWEB)

Tomic, Milan

2013-07-01

The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} under the application of external pressure. BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2}. In the case of BaFe{sub 2}As{sub 2}, an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the

High pressure structural behavior of YGa2: A combined experimental and theoretical study

International Nuclear Information System (INIS)

Sekar, M.; Shekar, N.V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A.K.; Upadhyay, Anuj; Singh, M.N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

2015-01-01

High pressure structural stability studies were carried out on YGa 2 (AlB 2 type structure at NTP, space group P6/mmm) up to a pressure of ~35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at ~6 GPa and above ~17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B 0 for the parent and high pressure phases were estimated using Birch–Murnaghan and modified Birch–Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the ‘Ga’ networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of ‘Ga’ atoms interconnected by strong covalent bonds. - Graphical abstract: High pressure X-ray diffraction patterns of YGa 2 up to ~35 GPa shows an isostructural phase transition at ~5 GPa and transition to an orthorhombic structure ~14 GPa. - Highlights: • High pressure structural stability studies were carried out on YGa 2 up to 35 GPa. • An isostructural transition with reduced c/a ratio was observed above 6 GPa. • Above 17.5 GPa, the compound transformed to orthorhombic structure. • PAW based electronic structure calculations have been carried out. • Calculations confirm the experimentally observed structural transitions

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

Science.gov (United States)

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Superconductivity of divalent Chevrel phases at very high pressures

International Nuclear Information System (INIS)

Yao, Y.S.; Guertin, R.P.; Hinks, D.G.; Jorgensen, J.; Capone II, D.W.

1988-01-01

The electrical resistivity and the superconducting transition temperatures were examined for three representative divalent Chevrel phase systems, SnMo 6 S 8 , EuMo 6 S 8 , and BaMo 6 S 8 , as a function of hydrostatic pressure to 2 GPa and in quasihydrostatic pressures to 10 GPa. In all systems, T/sub c/ is depressed to 0 K for sufficiently large pressures. For the Sn- and Eu-based systems, both highly purified samples and samples with controlled oxygen content were used. In an oxygenated SnMo 6 S 8 sample (less than 3% O 2 substituted for the S atoms) the pressure threshold and maximum T/sub c/ are 40% lower than in the pure sample, but for P>3.5 GPa the T/sub c/-P phase diagrams nearly coincide, with T/sub c/ reaching zero at an extrapolated pressure of about 12 GPa. In pure EuMo 6 S 8 , superconductivity appears only above a threshold pressure of about 1 GPa and is depressed to 0 K above 4.5 GPa. In an oxygenated sample the maximum T/sub c/ and the threshold pressure are depressed, and above about 3.5 GPa the T/sub c/-P phase diagrams coincide, as in the Sn-based system, although T/sub c/ is then rapidly depressed to 0 K at about 4.5 GPa. In a highly purified BaMo 6 S 8 sample superconductivity appears above about 2 GPa and is depressed to 0 K at extrapolated pressures above 12 GPa. A full transition to the zero-resistance superconducting state is observed in BaMo 6 S 8 . The data are discussed in terms of a model linking the rhombohedral-to-triclinic structural transition, the superconducting transition temperature, and the role of pressure in suppressing the structural transition

B1-B2 phase transition mechanism and pathway of PbS under pressure

Science.gov (United States)

Adeleke, Adebayo A.; Yao, Yansun

2018-03-01

Experimental studies at finite Pressure-Temperature (P-T) conditions and a theoretical study at 0 K of the phase transition in lead sulphide (PbS) have been inconclusive. Many studies that have been done to understand structural transformation in PbS can broadly be classified into two main ideological streams—one with Pnma and another with Cmcm orthorhombic intermediate phase. To foster better understanding of this phenomenon, we present the result of the first-principles study of phase transition in PbS at finite temperature. We employed the particle swarm-intelligence optimization algorithm for the 0 K structure search and first-principles metadynamics simulations to study the phase transition pathway of PbS from the ambient pressure, 0 K Fm-3m structure to the high-pressure Pm-3m phase under experimentally achievable P-T conditions. Significantly, our calculation shows that both streams are achievable under specific P-T conditions. We further uncover new tetragonal and monoclinic structures of PbS with space group P21/c and I41/amd, respectively. We propose the P21/c and I41/amd as a precursor phase to the Pnma and Cmcm phases, respectively. We investigated the stability of the new structures and found them to be dynamically stable at their stability pressure range. Electronic structure calculations reveal that both P21/c and I41/amd phases are semiconducting with direct and indirect bandgap energies of 0.69(5) eV and 0.97(3) eV, respectively. In general, both P21/c and I41/amd phases were found to be energetically competitive with their respective orthorhombic successors.

Review of high pressure phases of calcium by first-principles calculations

Science.gov (United States)

Ishikawa, T.; Nagara, H.; Suzuki, N.; Tsuchiya, J.; Tsuchiya, T.

2010-03-01

We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P43212 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm(00) [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P43212 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4/mcm(00) (134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm(00) above 495 GPa.

Phase stability of TiH{sub 2} under high pressure and temperatures

Energy Technology Data Exchange (ETDEWEB)

Selva Vennila, R.; Durygin, A.; Saxena, S.K. [Center for Study of Matter at Extreme Conditions (CeSMEC), Florida International University, VH-150, University Park, Miami, FL 33199 (United States); Merlini, Marco [European Synchrotron Radiation Facility (ESRF), Grenoble 38043 (France); Wang, Zhongwu [Cornell High Energy Synchrotron Source (CHESS), Wilson Laboratory, Cornell University, Ithaca, NY 14853 (United States)

2008-11-15

Phase stability of titanium hydride (TiH{sub 2}) was studied at high pressure-high temperature conditions using synchrotron radiation under non-hydrostatic conditions. Resistive heating method was used to heat the sample to a maximum temperature of 873 K in a diamond anvil cell (DAC) under pressure up to 12 GPa. Pressure-temperature behavior was studied by varying the temperature upto 823 K in steps of 50 K with pressure variations within 3 GPa. Structural phase transformation from tetragonal (I4/mmm) to cubic (Fm-3 m) was observed with increase in temperature. Tetragonal phase was found to be stabilized when the sample was subjected to pressure and temperature cycle. (author)

Pressure-induced phase transformations in the Ba8Si46 clathrate

DEFF Research Database (Denmark)

Yang, Lirong; Ma, Y.M.; Iitaka, T.

2006-01-01

The nature of isostructural transformations of a type-I Ba8Si46 clathrate has been studied by in situ high-pressure angle-dispersive x-ray powder diffraction using liquid He as pressure transmitting medium. The good quality of the diffraction data permitted refinement of structural and thermal...

Quasi-dynamic pressure and temperature initiated βδ solid phase transitions in HMX

Science.gov (United States)

Zaug, Joseph M.; Farber, Daniel L.; Craig, Ian M.; Blosch, Laura L.; Shuh, David K.; Hansen, Donald W.; Aracne-Ruddle, Chantel M.

2000-04-01

The phase transformation of β-HMX (>0.5% RDX) to δ phase has been studied for over twenty years and more recently with an high-contrast optical second harmonic generation technique. Shock studies of the plastic binder composites of HMX have indicated that the transition is perhaps irreversible, a result that concurs with the static pressure results published by F. Goetz et al. [1] in 1978. However, the stability field favors the β polymorph over δ as pressure is increased (up to 5.4 GPa) along any thermodynamically reasonable isotherm. In this experiment, strict control of pressure and temperature is maintained while x-ray and optical diagnostics are applied to monitor the conformational dynamics of HMX. Unlike the temperature induced β→δ transition, the pressure induced is heterogeneous in nature. The 1 bar 25 °C δ→β transition is not immediate, occuring over tens of hours. Transition points and kinetics are path dependent and consequently this paper describes our work in progress.

Structural aspects of pressure effects on infrared spectra of mixed-chain phosphatidylcholine assemblies in D2O

International Nuclear Information System (INIS)

Wong, P.T.; Huang, C.H.

1989-01-01

The barotropic behavior of D 2 O dispersions of 1-stearoyl-2-caproyl-sn-glycero-3-phosphocholine, C(18):C(10)PC, a highly asymmetric phospholipid in which the length of the fully extended acyl chain at the sn-1 position of the glycerol backbone is twice as long as that at the sn-2 position, has been investigated by high-pressure Fourier transform infrared spectroscopy. This asymmetric phosphatidylcholine bilayer at room temperature displays a pressure-induced phase transition corresponding to the liquid-crystalline----gel phase transition at 1.4 kbar. A conformational ordering of the lipid acyl chains is observed to take place abruptly at the transition pressure of 1.4 kbar. However, the lamellar lipid molecules and their acyl chains remain to be orientationally disordered in the gel phase until the applied pressure reaches 5.5 kbar. In the gel phase of fully hydrated C(18):C(10)PC, the asymmetric lipid molecules assemble into mixed interdigitated bilayers with perpendicular orientation of the zigzag planes among neighboring acyl chains. The role of excess water played in the interchain structure and the behavior of excess water and bound water under high pressure are also discussed

Femtosecond Laser-Induced Formation of Wurtzite Phase ZnSe Nanoparticles in Air

Directory of Open Access Journals (Sweden)

Hsuan I Wang

2012-01-01

Full Text Available We demonstrate an effective method to prepare wurtzite phase ZnSe nanoparticles from zincblende ZnSe single crystal using femtosecond pulse laser ablation. The fabricated ZnSe nanoparticles are in spherical shape and uncontaminated while synthesized under ambient environment. By controlling the laser fluences, the average size of ZnSe nanoparticles can be varied from ~16 nm to ~22 nm in diameter. In Raman spectra, the surface phonon mode becomes dominant in the smaller average particle size with uniform size distribution. The interesting phase transition from the zinc blende structure of ZnSe single crystal to wurtzite structure of ZnSe nanoparticles may have been induced by the ultrahigh ablation pressure at the local area due to the sudden injection of high energy leading to solid-solid transition.

Anomalous plastic flow of cerium near the isomorphic phase transformations under high hydrostatic pressure

International Nuclear Information System (INIS)

Witczak, Z.; Goncharova, V.A.

1999-01-01

Compression tests have been carried out on cerium specimens at room temperature (0.27 T m ) under high hydrostatic pressures up to 1.2 GPa. A strong increase of the yield strength was observed for both isomorphic γ and α phases at pressures approaching the γ ↔ α isomorphic phase transformations. That increase was in good agreement with the theory of dislocations when the dependence of elastic properties and a lattice parameter of cerium on pressure was applied to calculate the effect of pressure on the yield stress controlled by the edge dislocations. An anomalous strong decrease of the yield stress was observed in both γ and α phases in the vicinity of both γ ↔ α phase transformations. That phenomenon was explained as an effect of pressure induced new phase atoms through spreading the cores of edge dislocations. A complete disappearance of work hardening in both γ and α phases was also observed in the wide range of pressures. The influence of hydrostatic pressure on the energy of grain boundaries of both phases was considered to be responsible for that property. The ratio of the grain boundary energy to the Peierls energy is suggested to be a criterion of the work hardening ability of f.c.c. polycrystals

Structural and optical high-pressure study of spinel-type MnIn2S4

International Nuclear Information System (INIS)

Manjon, F.J.; Segura, A.; Pellicer-Porres, J.; Sanchez-Royo, J.F.; Amboage, M.; Itie, J.P.; Flank, A.M.; Lagarde, P.; Polian, A.; Ursaki, V.V.; Tiginyanu, I.M.

2007-01-01

We report a combined study of the structural and electronic properties of the spinel-type semiconductor MnIn 2 S 4 under high pressures by means of X-ray diffraction (ADXRD), X-ray absorption (XAS), and optical absorption measurements. The three techniques evidence a reversible structural phase transition near 7 GPa, that according to ADXRD measurements is to a double-NaCl structure. XAS measurements evidence predominant tetrahedral coordination for Mn in the spinel phase that does not noticeably change with increasing pressure up to the phase transition. XAS measurements indicate that the static disorder increases considerably when the sample reverts from the double-NaCl phase to the spinel phase. Optical absorption measurements show that the direct gap of MnIn 2 S 4 exhibits a nonlinear behaviour with a positive pressure coefficient at pressures below 2.5 GPa and a negative pressure coefficient between 2.5 and 7 GPa. The pressure behavior of the bandgap seems to be affected by the defect concentration. The double-NaCl phase also exhibits a bandgap with a negative pressure coefficient. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Review of high pressure phases of calcium by first-principles calculations

International Nuclear Information System (INIS)

Ishikawa, T; Tsuchiya, T; Nagara, H; Suzuki, N; Tsuchiya, J

2010-01-01

We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P4 3 2 1 2 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P4 3 2 1 2 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4mcm(134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm above 495 GPa.

Pressure-induced polyamorphism in lanthanide-solute metallic glasses

Energy Technology Data Exchange (ETDEWEB)

Li, Liangliang; Li, Renfeng; Liu, Haozhe [Harbin Institute of Technology, Harbin (China); Center for High Pressure Science Technology Advanced Research, Changchun (China); Wang, Luhong [Harbin Institute of Technology, Harbin (China); Qu, Dongdong [School of Mechanical and Mining Engineering, The University of Queensland, Brisbane, QLD (Australia); Zhao, Haiyan [X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL (United States); Center for Advanced Energy Studies, University of Idaho, Idaho Falls, ID (United States); Chapman, Karena W.; Chupas, Peter J. [X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL (United States)

2017-06-15

The electronic structure inheritance of lanthanide-solvent atoms in lanthanide-based metallic glasses has been proposed. Is a polyamorphism possible in lanthanide-solute metallic glasses? So far, polyamorphic phase transitions in metallic glass containing lanthanide have been observed only in lanthanide-solvent metallic glasses. Here, a pressure-induced transition between two distinct amorphous states, accompanied by a 7% volume collapse at ambient pressure, was observed in La{sub 43.4}Pr{sub 18.6}Al{sub 14}Cu{sub 24} metallic glass, with low lanthanide content, by using in situ X-ray total scattering method. The transformation also indicated by changes in short range and medium range order. Thus, it is proposed that the lanthanide-solute metallic glasses also inherit 4f electronic transition from pure lanthanide element in polyamorphic transition. This discovery offers a supplement to research on lanthanide-based metallic glasses, which further provides a new perspective of the polyamorphic transformation in metallic glasses containing lanthanide element. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Bulk moduli and high pressure phases of ThX compounds. Pt. 2

International Nuclear Information System (INIS)

Staun Olsen, J.; Gerward, L.; Benedict, U.; Luo, H.; Vogt, O.

1989-01-01

The high-pressure crystal structures of the members of the ThX series, where X = S, Se and Te, have been studied using synchrotron X-ray diffraction in the pressure range up to about 60 GPa. A distorted fcc structure is observed for ThS above 20 GPa. These transforms to the CsCl structure at 15 GPa. has the CsCl structure already at atmospheric pressure and no further phase transition has been observed. A log-log plot of bulk modulus versus specific volume gives a straight line with slope -1.85. (orig.)

Anomalous perovskite PbRuO3 stabilized under high pressure

Science.gov (United States)

Cheng, J.-G.; Kweon, K. E.; Zhou, J.-S.; Alonso, J. A.; Kong, P.-P.; Liu, Y.; Jin, Changqing; Wu, Junjie; Lin, Jung-Fu; Larregola, S. A.; Yang, Wenge; Shen, Guoyin; MacDonald, A. H.; Manthiram, Arumugam; Hwang, G. S.; Goodenough, John B.

2013-01-01

Perovskite oxides ABO3 are important materials used as components in electronic devices. The highly compact crystal structure consists of a framework of corner-shared BO6 octahedra enclosing the A-site cations. Because of these structural features, forming a strong bond between A and B cations is highly unlikely and has not been reported in the literature. Here we report a pressure-induced first-order transition in PbRuO3 from a common orthorhombic phase (Pbnm) to an orthorhombic phase (Pbn21) at 32 GPa by using synchrotron X-ray diffraction. This transition has been further verified with resistivity measurements and Raman spectra under high pressure. In contrast to most well-studied perovskites under high pressure, the Pbn21 phase of PbRuO3 stabilized at high pressure is a polar perovskite. More interestingly, the Pbn21 phase has the most distorted octahedra and a shortest Pb—Ru bond length relative to the average Pb—Ru bond length that has ever been reported in a perovskite structure. We have also simulated the behavior of the PbRuO3 perovskite under high pressure by first principles calculations. The calculated critical pressure for the phase transition and evolution of lattice parameters under pressure match the experimental results quantitatively. Our calculations also reveal that the hybridization between a Ru:t2g orbital and an sp hybrid on Pb increases dramatically in the Pbnm phase under pressure. This pressure-induced change destabilizes the Pbnm phase to give a phase transition to the Pbn21 phase where electrons in the overlapping orbitals form bonding and antibonding states along the shortest Ru—Pb direction at P > Pc. PMID:24277807

Studies on the structural stability of Co2P2O7 under pressure

Science.gov (United States)

Wang, W. P.; Pang, H.; Jin, M. L.; Shen, X.; Yao, Y.; Wang, Y. G.; Li, Y. C.; Li, X. D.; Jin, C. Q.; Yu, R. C.

2018-05-01

The crystal structural evolution of Co2P2O7 was studied by using in situ high pressure angle dispersive x-ray diffraction with synchrotron radiation. The results demonstrate that the α phase of Co2P2O7 goes through a partially irreversible structural transformation to β phase under pressure. The pressure is conductive to reduce the longest Cosbnd O bond length of the α phase, and then more uniform Cosbnd O bonds and regular hexagonal arrangement of CoO6 octahedra of the β phase are favored. According to the Birch-Murnaghan equation, the fitted bulk modulus B0 is 158.1(±5.6) GPa for α phase and 276.5(±6.5) GPa for β phase. Furthermore, the first-principles calculations show that these two phases of Co2P2O7 have almost equal total energies, and also have similar band structures and spin-polarized density of states at their ground states. This may be the reason why these two phases of Co2P2O7 can coexist in the pressure released state. It is found that the band gap energies decrease with increasing pressure for both phases.

Pressure induced superconductivity in the antiferromagnetic Dirac material BaMnBi2.

Science.gov (United States)

Chen, Huimin; Li, Lin; Zhu, Qinqing; Yang, Jinhu; Chen, Bin; Mao, Qianhui; Du, Jianhua; Wang, Hangdong; Fang, Minghu

2017-05-09

The so-called Dirac materials such as graphene and topological insulators are a new class of matter different from conventional metals and (doped) semiconductors. Superconductivity induced by doing or applying pressure in these systems may be unconventional, or host mysterious Majorana fermions. Here, we report a successfully observation of pressure-induced superconductivity in an antiferromagnetic Dirac material BaMnBi 2 with T c of ~4 K at 2.6 GPa. Both the higher upper critical field, μ 0 H c2 (0) ~ 7 Tesla, and the measured current independent of T c precludes that superconductivity is ascribed to the Bi impurity. The similarity in ρ ab (B) linear behavior at high magnetic fields measured at 2 K both at ambient pressure (non-superconductivity) and 2.6 GPa (superconductivity, but at the normal state), as well as the smooth and similar change of resistivity with pressure measured at 7 K and 300 K in zero field, suggests that there may be no structure transition occurred below 2.6 GPa, and superconductivity observed here may emerge in the same phase with Dirac fermions. Our findings imply that BaMnBi 2 may provide another platform for studying SC mechanism in the system with Dirac fermions.

Application of X-ray phase-contrast tomography in quantative studies of heat induced structural changes in meat

DEFF Research Database (Denmark)

Miklos, R.; Nielsen, M. S.; Einarsdottir, Hildur

2013-01-01

X-ray computed tomography is increasingly used in the studies of food structure. This paper describes the perspectives of use of phase contrast computed tomography in studies of heat induced structural changes in meat. From the data it was possible to obtain reconstructed images of the sample...... structure for visualization and qualitative studies of the sample structure. Further data segmentation allowed structural changes to be quantified....

Electronic structure and optical properties of AIN under high pressure

International Nuclear Information System (INIS)

Li Zetao; Dang Suihu; Li Chunxia

2011-01-01

We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

Phase Transition Behavior of LiCr0.35Mn0.65O2 under High Pressure by Electrical Conductivity Measurement

International Nuclear Information System (INIS)

Xiao-Yan, Cui; Ting-Jing, Hu; Yong-Hao, Han; Chun-Xiao, Gao; Gang, Peng; Cai-Long, Liu; Bao-Jia, Wu; Yue, Wang; Bao, Liu; Wan-Bin, Ren; Yan, Li; Ning-Ning, Su; Guang-Tian, Zou; Fei, Du; Gang, Chen

2010-01-01

The electrical conductivity of powdered LiCr 0.35 Mn 0.65 O 2 is measured under high pressure up to 26.22 GPa in the temperature range 300–413 K by using a diamond anvil cell. It is found that both conductivity and activation enthalpy change discontinuously at 5.36 GPa and 21.66 GPa. In the pressure range 1.10–5.36 GPa, pressure increases the activation enthalpy and reduces the carrier scattering, which finally leads to the conductivity increase. In the pressure ranges 6.32–21.66 GPa and 22.60–26.22 GPa, the activation enthalpy decreases with pressure increasing, which has a positive contribution to electrical conductivity increase. Two pressure-induced structural phase transitions are found by in-situ x-ray diffraction under high pressure, which results in the discontinuous changes of conductivity and activation enthalpy. (condensed matter: structure, mechanical and thermal properties)

Pressure induced polymorphism in ammonium azide (NH{sub 4}N{sub 3})

Energy Technology Data Exchange (ETDEWEB)

Medvedev, S.A., E-mail: s.medvedev@mpic.de [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Institute fuer Anorganische und Analytische Chemie, Johannes Gutenberg-Universitaet, D-55099 Mainz (Germany); Eremets, M.I. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Evers, J.; Klapoetke, T.M. [Energetic Materials Research, Ludwig-Maximilian University Munich (LMU), Butenandtstrasse 5-13(D), D-81377 Munich (Germany); Palasyuk, T. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland); Trojan, I.A. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany)

2011-07-28

Graphical abstract: Polymorph phase transition is observed in NH{sub 4}N{sub 3} at {approx}3 GPa by pressure dependent Raman studies. The strength of hydrogen bond appears to be modified at the phase transition as illustrated by dependence of N-H stretching frequency on pressure shown on figure. Highlights: {yields} Ammonium azide (NH{sub 4}N{sub 3}) studied at high pressures by Raman spectroscopy. {yields} Phase transition is observed at pressure {approx}3 GPa. {yields} Strength of hydrogen bond appears to be modified at the phase transition. {yields} NH{sub 4}N{sub 3} remain in molecular form up to pressures above 50 GPa. - Abstract: Pressure-dependent Raman spectroscopy studies reveal polymorph phase transition in simple molecular ionic crystal NH{sub 4}N{sub 3} at pressure {approx}3 GPa unobserved by recent abinitio evolutionary structure searches. Hydrogen bonding is spectroscopically evident in both low- and high-pressure phases. The strength of hydrogen bond appears to be modified at the phase transition: in the low-pressure phase NH{sub 4}N{sub 3} behaves as system with very strong hydrogen bonding whereas changes of spectra with pressure in the high-pressure phase are indicative of weak or medium-strength hydrogen bonds. The high pressure phase is most likely thermodynamically stable at least up to pressure {approx}55 GPa contradicting the abinitio studies predicting transformation of NH{sub 4}N{sub 3} to nonmolecular hydronitrogen solid at 36 GPa.

Role of 5f electrons in the structural stability of light actinide (Th-U) mononitrides under pressure.

Science.gov (United States)

Modak, P; Verma, Ashok K

2016-03-28

Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role on crystal binding. There is a critical 5f-electron number below which the system makes B1-B2 and above it B1-R3̄m-B2 structural sequence under pressure. Also, the B1-B2 transition pressure increases with increasing 5f-electron number whereas an opposite trend is obtained for the B1-R3̄m transition pressure. The ascending of N p anti-bonding states through the Fermi level at high pressure is responsible for the structural instability of the system. Above the critical 5f-electron number in the system a narrow 5f-band occurs very close to the Fermi level which allows the system to lower its symmetry via band Jahn-Teller type lattice distortion and the system undergoes a B1-R3̄m phase transition. However, below the critical 5f-electron number this mechanism is not favorable due to a lack of sufficient 5f-state occupancy and thus the system undergoes a B1-B2 phase transition like other ionic solids.

Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure

International Nuclear Information System (INIS)

Canfield, P.C.; Bud'ko, S.L.; Ni, N.; Kreyssig, A.; Goldman, A.I.; McQueeney, R.J.; Torikachvili, M.S.; Argyriou, D.N.; Luke, G.; Yu, W.

2009-01-01

At ambient pressure CaFe 2 As 2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low-temperature orthorhombic/antiferromagnetic phase upon cooling through T ∼ 170 K. With the application of pressure this phase transition is rapidly suppressed and by ∼0.35 GPa it is replaced by a first order phase transition to a low-temperature collapsed tetragonal, non-magnetic phase. Further application of pressure leads to an increase of the tetragonal to collapsed tetragonal phase transition temperature, with it crossing room temperature by ∼1.7 GPa. Given the exceptionally large and anisotropic change in unit cell dimensions associated with the collapsed tetragonal phase, the state of the pressure medium (liquid or solid) at the transition temperature has profound effects on the low-temperature state of the sample. For He-gas cells the pressure is as close to hydrostatic as possible and the transitions are sharp and the sample appears to be single phase at low temperatures. For liquid media cells at temperatures below media freezing, the CaFe 2 As 2 transforms when it is encased by a frozen media and enters into a low-temperature multi-crystallographic-phase state, leading to what appears to be a strain stabilized superconducting state at low temperatures.

Evidence for a pressure-induced spin transition in olivine-type LiFePO4 triphylite

Science.gov (United States)

Núñez Valdez, Maribel; Efthimiopoulos, Ilias; Taran, Michail; Müller, Jan; Bykova, Elena; McCammon, Catherine; Koch-Müller, Monika; Wilke, Max

2018-05-01

We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting P b n m phase of LiFePO4 persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70-75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of Fe2 + close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2 + in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition.

Structural and electronic properties of Er-monopnictides under high pressure

International Nuclear Information System (INIS)

Pandit, Premlata; Srivastava, Vipul; Rajagopalan, M.; Sanyal, Sankar P.

2010-01-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B 1 ) structure at ambient pressure. We predict NaCl-type (B 1 ) to CsCl-type (B 2 ) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (μ B ) and electronic properties of these compounds in B 1 and B 2 phases and compare with available experimental and theoretical results.

High-pressure structural behaviour of Cu_0.5Fe_0.5Cr₂S₄

DEFF Research Database (Denmark)

Waśkowska, A.; Gerward, Leif; Staun Olsen, J.

2013-01-01

-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse...

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

Directory of Open Access Journals (Sweden)

Nicola Lanatà

2015-01-01

Full Text Available We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.

Pressure-induced transition-temperature reduction in ZnS nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Yang Cuizhuo; Liu Yanguo; Sun Hongyu; Guo Defeng; Li Xiaohong; Li Wei; Zhang Xiangyi [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, 066004 Qinhuangdao (China); Liu Baoting [College of Physics Science and Technology, Hebei University, 071002 Baoding (China)], E-mail: xyzh66@ysu.edu.cn

2008-03-05

The study of the structural transition in nanoscale materials is of particular interest for their potential applications. In the present study, we have observed a lower temperature T = 250 deg. C for the phase transition from the sphalerite structure to the wurtzite structure in ZnS nanoparticles under a pressure of 1 GPa, as compared to those, T = 400 and 1020 deg. C, for ZnS nanoparticles and bulk ZnS under normal pressure, respectively. The reduced transition temperature is attributed to the applied pressure leading to tight particle-particle contacts, which change the surface (or interfacial) environment of the nanoparticles and thus their surface (or interfacial) energy.

Pressure-induced transition-temperature reduction in ZnS nanoparticles

International Nuclear Information System (INIS)

Yang Cuizhuo; Liu Yanguo; Sun Hongyu; Guo Defeng; Li Xiaohong; Li Wei; Zhang Xiangyi; Liu Baoting

2008-01-01

The study of the structural transition in nanoscale materials is of particular interest for their potential applications. In the present study, we have observed a lower temperature T = 250 deg. C for the phase transition from the sphalerite structure to the wurtzite structure in ZnS nanoparticles under a pressure of 1 GPa, as compared to those, T = 400 and 1020 deg. C, for ZnS nanoparticles and bulk ZnS under normal pressure, respectively. The reduced transition temperature is attributed to the applied pressure leading to tight particle-particle contacts, which change the surface (or interfacial) environment of the nanoparticles and thus their surface (or interfacial) energy

Role of structural barriers for carotenoid bioaccessibility upon high pressure homogenization.

Science.gov (United States)

Palmero, Paola; Panozzo, Agnese; Colle, Ines; Chigwedere, Claire; Hendrickx, Marc; Van Loey, Ann

2016-05-15

A specific approach to investigate the effect of high pressure homogenization on the carotenoid bioaccessibility in tomato-based products was developed. Six different tomato-based model systems were reconstituted in order to target the specific role of the natural structural barriers (chromoplast substructure/cell wall) and of the phases (soluble/insoluble) in determining the carotenoid bioaccessibility and viscosity changes upon high pressure homogenization. Results indicated that in the absence of natural structural barriers (carotenoid enriched oil), the soluble and insoluble phases determined the carotenoid bioaccessibility upon processing whereas, in their presence, these barriers governed the bioaccessibility. Furthermore, it was shown that the increment of the viscosity upon high pressure homogenization is determined by the presence of insoluble phase, however, this result was related to the initial ratio of the soluble:insoluble phases in the system. In addition, no relationship between the changes in viscosity and carotenoid bioaccessibility upon high pressure homogenization was found. Copyright © 2015 Elsevier Ltd. All rights reserved.

Crystal Structure and Superconductivity of PH ₃ at High Pressures

Energy Technology Data Exchange (ETDEWEB)

Liu, Hanyu [Geophysical; Department; Li, Yinwei [School; Gao, Guoying [State; Tse, John S. [Department; State; Naumov, Ivan I. [Geophysical

2016-02-04

We have performed a systematic structure search on solid PH3 at high pressures using the particle swarm optimization method. At 100–200 GPa, the search led to two structures which along with others have P–P bonds. These structures are structurally and chemically distinct from those predicted for the high-pressure superconducting H2S phase, which has a different topology (i.e., does not contain S–S bonds). Phonon and electron–phonon coupling calculations indicate that both structures are dynamically stable and superconducting. The pressure dependence and critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa are in excellent agreement with a recent experimental report.

Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

Energy Technology Data Exchange (ETDEWEB)

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Departments of Physics and Astronomy, University College London, Thomas Young Center, London Centre for Nanotechnology, London WC1E 6BT (United Kingdom); Cohen, R. E. [Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015 (United States); Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333 (Germany); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

2016-08-14

We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.

High pressure studies of YMn{sub 2} Laves phase and its deuterides

Energy Technology Data Exchange (ETDEWEB)

Sugiura, H.; Paul-Boncour, V.; Percheron-Guegan, A.; Marchuk, I.; Hirata, T.; Filipek, S.M.; Dorogova, M

2004-03-24

The C15 Laves phase intermetallic YMn{sub 2} and its deuterides containing 1.15, 2, 3.4 and 4 deuterium (D) atoms per formula unit (pfu) (the structure of YMn{sub 2}D{sub 4} is rhombohedral whereas other three deuterides preserve the cubic C15 structure) were compressed up to 31 GPa by using diamond anvil cell (DAC). Parameters of equation of state (EOS) were derived for all phases investigated. The discontinuous change of bulk modulus under high pressure has been revealed for all samples investigated. Two deuterides, YMn{sub 2}D{sub 1.15} and YMn{sub 2}D{sub 2}, decomposed reversibly under pressure into two phases: poor and enriched in deuterium.

Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure

Energy Technology Data Exchange (ETDEWEB)

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan); Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ando, Koji [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan)

2015-11-07

Nuclear quantum effects play a dominant role in determining the phase diagram of H{sub 2}. With a recently developed quantum molecular dynamics simulation method, we examine dynamical and structural characters of solid H{sub 2} under vapor pressure, demonstrating the difference from liquid and high-pressure solid H{sub 2}. While stable hexagonal close-packed lattice structures are reproduced with reasonable lattice phonon frequencies, the most stable adjacent configuration exhibits a zigzag structure, in contrast with the T-shape liquid configuration. The periodic angular distributions of H{sub 2} molecules indicate that molecules are not a completely free rotor in the vapor-pressure solid reflecting asymmetric potentials from surrounding molecules on adjacent lattice sites. Discrete jumps of librational and H–H vibrational frequencies as well as H–H bond length caused by structural rearrangements under vapor pressure effectively discriminate the liquid and solid phases. The obtained dynamical and structural information of the vapor-pressure H{sub 2} solid will be useful in monitoring thermodynamic states of condensed hydrogens.

Study of SmS properties in the low pressure phase (black phase)

International Nuclear Information System (INIS)

Bordier, G.

1986-01-01

SmS was studied for the transition from low pressure phase (black phase) to high pressure phase with an intermediate valence. But the study of the black phase is very rich. The variations of electron transport properties with pressure at low temperature show a semi-metal phase located, in the pressure-temperature diagram in the black phase for pressure over 4 kbars, corresponding to the phase B'of the doping-temperature diagram. Electron spin resonance shows a lack of sulfur and nearby this defect a samarium ion, magnetically coupled with the matrix, presents a divalent trivalent transition. Resonance lines are broadened with temperature. Conductivity relaxations occur at low pressure and low temperature by trapping a conduction electron, by magnetic exchange giving a bounded magnetic polaron. The relaxation time at null magnetic field is activated. An approximation of trapping barrier and critical field corresponding the maximum magnetoresistance is given by a model [fr

Pressure-induced structural change in MgSiO3 glass at pressures near the Earth's core-mantle boundary.

Science.gov (United States)

Kono, Yoshio; Shibazaki, Yuki; Kenney-Benson, Curtis; Wang, Yanbin; Shen, Guoyin

2018-02-20

Knowledge of the structure and properties of silicate magma under extreme pressure plays an important role in understanding the nature and evolution of Earth's deep interior. Here we report the structure of MgSiO 3 glass, considered an analog of silicate melts, up to 111 GPa. The first (r1) and second (r2) neighbor distances in the pair distribution function change rapidly, with r1 increasing and r2 decreasing with pressure. At 53-62 GPa, the observed r1 and r2 distances are similar to the Si-O and Si-Si distances, respectively, of crystalline MgSiO 3 akimotoite with edge-sharing SiO 6 structural motifs. Above 62 GPa, r1 decreases, and r2 remains constant, with increasing pressure until 88 GPa. Above this pressure, r1 remains more or less constant, and r2 begins decreasing again. These observations suggest an ultrahigh-pressure structural change around 88 GPa. The structure above 88 GPa is interpreted as having the closest edge-shared SiO 6 structural motifs similar to those of the crystalline postperovskite, with densely packed oxygen atoms. The pressure of the structural change is broadly consistent with or slightly lower than that of the bridgmanite-to-postperovskite transition in crystalline MgSiO 3 These results suggest that a structural change may occur in MgSiO 3 melt under pressure conditions corresponding to the deep lower mantle.

High-pressure phase transition and properties of spinel ZnMn2O4

DEFF Research Database (Denmark)

Åbrink, S.; Waskowska, A.; Gerward, Leif

1999-01-01

to normal pressure. The c/a ratio reduces from 1.62 to 1.10 above P-c and remains nearly pressure independent in the high-pressure phase. The transition is attributed to the changes in electron configuration of the Mn3+ ions. According to the crystal field theory, the e(g) electron of octahedrally......-pressure behavior of ZnMn2O4 was investigated up to 52 GPa using the energy-dispersive x-ray diffraction technique and synchrotron radiation. The structural first-order phase transition from the body-centered to primitive-tetragonal cell takes place at P-c = 23 GPa. The high-pressure phase is metastable down...... coordinated Mn3+ is either in the d(z)(2) orbital or in the d(x2-y2). In the first configuration the MnO6 octahedron will be elongated and this is the case at normal pressure, while the second configuration gives the flattened octahedron. In the high-pressure phase some proportion of the e(g) electrons...

Quenching ilmenite with a high-temperature and high-pressure phase using super-high-energy ball milling.

Science.gov (United States)

Hashishin, Takeshi; Tan, Zhenquan; Yamamoto, Kazuhiro; Qiu, Nan; Kim, Jungeum; Numako, Chiya; Naka, Takashi; Valmalette, Jean Christophe; Ohara, Satoshi

2014-04-25

The mass production of highly dense oxides with high-temperature and high-pressure phases allows us to discover functional properties that have never been developed. To date, the quenching of highly dense materials at the gramme-level at ambient atmosphere has never been achieved. Here, we provide evidence of the formation of orthorhombic Fe2TiO4 from trigonal FeTiO3 as a result of the high-temperature (>1250 K) and high-pressure (>23 GPa) condition induced by the high collision energy of 150 gravity generated between steel balls. Ilmenite was steeply quenched by the surrounding atmosphere, when iron-rich ilmenite (Fe2TiO4) with a high-temperature and high-pressure phase was formed by planetary collisions and was released from the collision points between the balls. Our finding allows us to infer that such intense planetary collisions induced by high-energy ball milling contribute to the mass production of a high-temperature and high-pressure phase.

High-pressure protein crystallography of hen egg-white lysozyme

Energy Technology Data Exchange (ETDEWEB)

Yamada, Hiroyuki; Nagae, Takayuki [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Watanabe, Nobuhisa, E-mail: nobuhisa@nagoya-u.jp [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan)

2015-04-01

The crystal structure of hen egg-white lysozyme (HEWL) was analyzed under pressures of up to 950 MPa. The high pressure modified the conformation of the molecule and induced a novel phase transition in the tetragonal crystal of HEWL. Crystal structures of hen egg-white lysozyme (HEWL) determined under pressures ranging from ambient pressure to 950 MPa are presented. From 0.1 to 710 MPa, the molecular and internal cavity volumes are monotonically compressed. However, from 710 to 890 MPa the internal cavity volume remains almost constant. Moreover, as the pressure increases to 950 MPa, the tetragonal crystal of HEWL undergoes a phase transition from P4{sub 3}2{sub 1}2 to P4{sub 3}. Under high pressure, the crystal structure of the enzyme undergoes several local and global changes accompanied by changes in hydration structure. For example, water molecules penetrate into an internal cavity neighbouring the active site and induce an alternate conformation of one of the catalytic residues, Glu35. These phenomena have not been detected by conventional X-ray crystal structure analysis and might play an important role in the catalytic activity of HEWL.

Pressure-driven insulator-metal transition in cubic phase UO2

Science.gov (United States)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Numerically induced pressure excursions in two-phase-flow calculations. Final report

International Nuclear Information System (INIS)

Mahaffy, J.H.; Liles, D.R.

1983-01-01

Pressure spikes that cannot be traced to any physical origin sometimes are observed when standard Eulerian finite-difference methods are used to calculate two-phase-flow transients. This problem occurs with varying frequency in nuclear reactor safety codes such as RELAP, RETRAN, COBRA, and TRAC. These spikes usually result from numerical water packing or from interactions between spatial discretization and heat transfer

Optically induced structural phase transitions in ion Coulomb crystals

DEFF Research Database (Denmark)

Horak, Peter; Dantan, Aurelien Romain; Drewsen, Michael

2012-01-01

We investigate numerically the structural dynamics of ion Coulomb crystals confined in a three-dimensional harmonic trap when influenced by an additional one-dimensional optically induced periodical potential. We demonstrate that transitions between thermally excited crystal structures, such as b......We investigate numerically the structural dynamics of ion Coulomb crystals confined in a three-dimensional harmonic trap when influenced by an additional one-dimensional optically induced periodical potential. We demonstrate that transitions between thermally excited crystal structures...

Behaviour of the nozzle corner region during the first phase of the fatigue test on scaled models of pressure vessels (JRC Vessel A)

International Nuclear Information System (INIS)

Jovanovic, A.; Lucia, A.C.; Brunnhuber, R.; Elbaz, J.M.; Schwarz, U.

1987-01-01

The work presented here deals mainly with the stress and fracture mechanics aspects of the first phase of the structural reliability experimental program based on the scaled experimental vessel at Ispra. The overall research and experiments make also part of the structural reliability assessment extrapolation pattern for the full-scale structures. The work presented here deals with the problem of the nozzle corner cracks induced by the fatigue under the pressure cycling

Effect of Internal Pressure and Temperature on Phase Transitions in Perovskite Oxides: The Case of the Solid Oxide Fuel Cell Cathode Materials of the La2-xSrxCoTiO6 Series.

Science.gov (United States)

Gómez-Pérez, Alejandro; Hoelzel, Markus; Muñoz-Noval, Álvaro; García-Alvarado, Flaviano; Amador, Ulises

2016-12-19

The symmetry of the room-temperature (RT) structure of title compounds La 2-x Sr x CoTiO 6-δ changes with x, from P2 1 /n (0 ≤ x ≤ 0.2) to Pnma (0.3 ≤ x ≤ 0.5) and to R3̅c (0.6 ≤ x ≤ 1). For x = 1 the three pseudocubic cell parameters become very close suggesting a transition to a cubic structure for higher Sr contents. Similar phase transitions were expected to occur on heating, paralleling the effect of internal pressure induced by substitution of La 3+ by Sr 2+ . However, only some of these aforementioned transitions have been thermally induced. The symmetry-adapted modes formalism is used in the structural refinements and fitting of neutron diffraction data recorded from RT to 1273 K. Thus, for x = 1, the out-of-phase tilting of the BO 6 octahedra vanishes progressively on heating, and a cubic structure with Pm3̅m symmetry is found at 1073 K. For lower Sr contents this transition is predicted to occur far above the temperature limit of common experimental setups. The analysis of the evolution of the perovskite tolerance factor, t-factor, with both Sr content and temperature indicates that temperature has a limited ability to release structural stress and thus to enable transitions to more symmetric phases. This is particularly true when compared to the effect of internal pressure induced by substitution of La by Sr. The existence of phase transitions in materials for solid oxide fuel cells that are usually exposed to heating-cooling cycles may have a detrimental effect. This work suggests strategies to stabilize the high-symmetry high-temperature phase of perovskite oxides through internal-pressure chemically induced.

Influence of pressure on the solid state phase transformation of Cu–Al–Bi alloy

International Nuclear Information System (INIS)

Gong, Li; Jian-Hua, Liu; Wen-Kui, Wang; Ri-Ping, Liu

2010-01-01

The solid state phase transformation of Cu-Al-Bi alloy under high pressure was investigated by x-ray diffraction, energy dispersive spectroscopy and transmission electron microscopy. Experimental results show that the initial crystalline phase in the Cu-Al-Bi alloy annealed at 750 °C under the pressures in the range of 0–6 GPa is α-Cu solid solution (named as α-Cu phase below), and high pressure has a great influence on the crystallisation process of the Cu-Al-Bi alloy. The grain size of the α-Cu phase decreases with increasing pressure as the pressure is below about 3 GPa, and then increases (P > 3 GPa). The mechanism for the effects of high pressure on the crystallisation process of the alloy has been discussed. (condensed matter: structure, thermal and mechanical properties)

Phase diagram and equation of state of TiH2 at high pressures and high temperatures

International Nuclear Information System (INIS)

Endo, Naruki; Saitoh, Hiroyuki; Machida, Akihiko; Katayama, Yoshinori; Aoki, Katsutoshi

2013-01-01

Highlights: ► We determined the phase diagram of TiH 2 at high pressures and high temperatures. ► Compression induced stain inhibited the phase transition from the bct to fcc phase. ► The phase boundary was appropriately determined using a sample with heat treatment. ► The high temperature Birch–Murnaghan equation of state of fcc TiH 2 was firstly determined. - Abstract: We determined the phase diagram and the equation of state (EoS) of TiH 2 at high pressures up to 8.7 GPa and high temperatures up to 600 °C by in situ synchrotron radiation X-ray diffraction measurements. Compression induced strain inhibited the phase transition from the low-temperature bct phase to the high-temperature fcc phase, making the phase diagram difficult to determine. However, heating around 600 °C relieved the strain, and the phase boundary between the bct and fcc phases was elucidated. The phase transition temperature at ambient pressure increased from around room temperature to 200 °C at 8.7 GPa. The high temperature Birch–Murnaghan EoS was determined for the fcc phase. With the pressure derivative of the bulk modulus K′ 0 = 4.0, the following parameters were obtained: ambient bulk modulus K 0 = 97.7 ± 0.2 GPa, ambient unit cell of the fcc phase V 0 = 88.57 ± 0.02 Å 3 , temperature derivative of the bulk modulus at constant pressure (∂K/∂T) P = −0.01 ± 0.02, and volumetric thermal expansivity α = a + bT with a = 2.62 ± 1.4 × 10 −5 and b = 5.5 ± 4.5 × 10 −8 . K 0 of fcc TiH 2 was close to those for pure Ti and bct TiH 2 reported in previous studies.

Role of relativity in high-pressure phase transitions of thallium.

Science.gov (United States)

Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

2017-02-20

We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h.c.p. to f.c.c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S)DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa. The s-p hybridization and the valence-core overlapping of 6s and 5d states are the primary reasons behind the f.c.c. phase occurrence. A recent proposed phase, i.e., a body-centered tetragonal (b.c.t.) phase, is confirmed with a small distortion from the f.c.c. phase. We have also predicted a reversible b.c.t. → f.c.c. phase transition at 800 GPa. This finding has been suggested that almost all the III-A elements (Ga, In and Tl) exhibit the b.c.t. → f.c.c. phase transition at extremely high pressure.

Pressure-induced polymerization of phenoxyethyl acrylate

Energy Technology Data Exchange (ETDEWEB)

Kaminski, K; Wrzalik, R; Paluch, M; Ziolo, J [Institute of Physics, Silesian University, Uniwersytecka 4, 40-007 Katowice (Poland); Roland, C M [Naval Research Laboratory, Chemistry Division, Code 6120, Washington, DC 20375-5342 (United States)

2008-06-18

Polymerization of phenoxyethyl acrylate was induced without catalyst or initiators by the application of hydrostatic pressure at elevated temperature. Broadband dielectric and infrared spectroscopy were employed to follow the course of the reaction, which reached a degree of conversion of 60%. The structure of the obtained polymer was determined from density functional theory calculations.

Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

Science.gov (United States)

Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

2018-05-01

Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

Energy Technology Data Exchange (ETDEWEB)

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.; Gupta, Satish C. [Applied Physics Division, Bhabha Atomic Research Centre, Mumbai, India 400085 (India)

2016-05-23

Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysis of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of B1 phase at ambient conditions.

Pressure induced anomalies in an As-Al-Te glass

International Nuclear Information System (INIS)

Mohan, Murali; Giridhar, A.; Mahadevan, Sudha

1995-01-01

The pressure and temperature dependences of the electrical resistance of As 34.4 Al 4 Te 61.6 and As 16.67 Al 16.67 Te 66.66 glasses have been investigated using an opposed anvil setup. The resistance of the glasses exhibit ∼ 10 6 fold decrease with increasing pressure up to 7 GPa at 300 K. This behaviour can be traced to the corresponding changes with pressure of the activation energy for electrical conduction, ΔE(p). The As 34.4 Al 4 Te 61.6 glass exhibits pressure induced anomalies at 2 GPa in the pressure variation of ΔE(p) and the pressure coefficient of electrical resistance. Such an anomaly is not seen for the As 16.67 Al 16.67 Te 66.66 glass. The anomalies point to a pressure induced morphological structural transformation in the As 34.4 Al 4 Te 61.6 glass. (author)

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

Science.gov (United States)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Full scale measurement of wind induced pressures : 1 configuration of wind induced pressures

NARCIS (Netherlands)

Geurts, C.P.W.; Wijen, H.L.M.

1994-01-01

A research project 10 the spectral characteristics of wind induced pressures is in progress in Eindhoven. This project includes both wind tunnel and full scale measurements. Wind induced pressures are measured in full scale at the main building of Eindhoven University of Technology. This paper

Influence of preliminary deformation and phase strengthening on γ reversible α transformation kinetics in cerium under pressure

International Nuclear Information System (INIS)

Larionov, L.V.; Livshits, L.D.; Peresada, G.I.; AN SSSR, Moscow. Inst. Fiziki Zemli)

1985-01-01

Using the methods of piezo- and resistometry the influence of preliminary plastic deformation, phase transformation induced strengthening and heat treatment on kinetics of γ reversible α transformation in cerium is studied. It is shown, that the used methods of preliminary treatment of sample material do not change pressure value of γ → α and α →γ transformation initiation and do not affect hysteresis value, but affect considerably its kinetics. Preliminary plastic deformation and structural strengthening increase the average formation rate of a new phase. According to the data of tensile tests, structural strengthening, apprearing as a result of one cycle of γ → α → γ transformation, increases cerium strength characteristics 6y 30-50% with simultaneous decrease in plasticity. Metallographic studies confirm martensitic character of γ → α → γ transformations in cerium

Structural and electronic properties of Er-monopnictides under high pressure

Energy Technology Data Exchange (ETDEWEB)

Pandit, Premlata, E-mail: lataprem29@gmail.co [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India); Srivastava, Vipul [Department of Physics, Oriental Institute of Science and Technology, Thakral Nagar, Bhopal (India); Rajagopalan, M. [Crystal Growth Centre, Anna University, Chennai 600 025 (India); Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India)

2010-05-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B{sub 1}) structure at ambient pressure. We predict NaCl-type (B{sub 1}) to CsCl-type (B{sub 2}) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (mu{sub B}) and electronic properties of these compounds in B{sub 1} and B{sub 2} phases and compare with available experimental and theoretical results.

High pressure phases of uranium monophosphide studied by synchrotron X-ray diffraction

International Nuclear Information System (INIS)

Staun Olson, J.; Gerward, L.; Benedict, U.; Dabos, S.; Vogt, O.

1988-01-01

X-ray diffraction studies have been performed on UP powder for pressures up to 51 GPa using synchrotron radiation and a diamond anvil cell. At ambient pressure UP has the rocksalt structure. The bulk modulus has been determined to B 0 = 102(4) GPa and its pressure derivative to B 0 ' = 4.0(8). The cubic phase has been found to transform to a new phase, UP II, at about 10 GPa. UP II can be characterized by a rhombohedral Bravais lattice. UP II transforms to an orthorhombic phase, UP III, at 28 GPa. No volume change has been observed at the two transitions. The influence of the 5f electrons on the transformations is discussed. (orig.)

High-pressure phase diagrams of liquid CO2 and N2

Science.gov (United States)

Boates, Brian; Bonev, Stanimir

2011-06-01

The phase diagrams of liquid CO2 and N2 have been investigated using first-principles theory. Both materials exhibit transitions to conducting liquids at high temperatures (T) and relatively modest pressures (P). Furthermore, both liquids undergo polymerization phase transitions at pressures comparable to their solid counterparts. The liquid phase diagrams have been divided into several regimes through a detailed analysis of changes in bonding, as well as structural and electronic properties for pressures and temperatures up to 200 GPa and 10 000 K, respectively. Similarities and differences between the high- P and T behavior of these fluids will be discussed. Calculations of the Hugoniot are in excellent agreement with available experimental data. Work supported by NSERC, LLNL, and the Killam Trusts. Prepared by LLNL under Contract DE-AC52-07NA27344.

Prediction of fluctuating pressure environments associated with plume-induced separated flow fields

Science.gov (United States)

Plotkin, K. J.

1973-01-01

The separated flow environment induced by underexpanded rocket plumes during boost phase of rocket vehicles has been investigated. A simple semi-empirical model for predicting the extent of separation was developed. This model offers considerable computational economy as compared to other schemes reported in the literature, and has been shown to be in good agreement with limited flight data. The unsteady pressure field in plume-induced separated regions was investigated. It was found that fluctuations differed from those for a rigid flare only at low frequencies. The major difference between plume-induced separation and flare-induced separation was shown to be an increase in shock oscillation distance for the plume case. The prediction schemes were applied to PRR shuttle launch configuration. It was found that fluctuating pressures from plume-induced separation are not as severe as for other fluctuating environments at the critical flight condition of maximum dynamic pressure.

Fabrication of PVDF-based blend membrane with a thin hydrophilic deposition layer and a network structure supporting layer via the thermally induced phase separation followed by non-solvent induced phase separation process

Science.gov (United States)

Wu, Zhiguo; Cui, Zhenyu; Li, Tianyu; Qin, Shuhao; He, Benqiao; Han, Na; Li, Jianxin

2017-10-01

A simple strategy of thermally induced phase separation followed by non-solvent induced phase separation (TIPS-NIPS) is reported to fabricate poly (vinylidene fluoride) (PVDF)-based blend membrane. The dissolved poly (styrene-co-maleic anhydride) (SMA) in diluent prevents the crystallization of PVDF during the cooling process and deposites on the established PVDF matrix in the later extraction. Compared with traditional coating technique, this one-step TIPS-NIPS method can not only fabricate a supporting layer with an interconnected network structure even via solid-liquid phase separation of TIPS, but also form a uniform SMA skin layer approximately as thin as 200 nm via surface deposition of NIPS. Besides the better hydrophilicity, what's interesting is that the BSA rejection ratio increases from 48% to 94% with the increase of SMA, which indicates that the separation performance has improved. This strategy can be conveniently extended to the creation of firmly thin layer, surface functionalization and structure controllability of the membrane.

High-pressure boron hydride phases

International Nuclear Information System (INIS)

Barbee, T.W. III; McMahan, A.K.; Klepeis, J.E.; van Schilfgaarde, M.

1997-01-01

The stability of boron-hydrogen compounds (boranes) under pressure is studied from a theoretical point of view using total-energy methods. We find that the molecular forms of boranes known to be stable at ambient pressure become unstable at high pressure, while structures with extended networks of bonds or metallic bonding are energetically favored at high pressures. If such structures are metastable on return to ambient pressure, they would be energetic as well as dense hydrogen storage media. An AlH 3 -like structure of BH 3 is particularly interesting in that it may be accessible by high-pressure diamond anvil experiments, and should exhibit both second-order structural and metal-insulator transitions at lower pressures. copyright 1997 The American Physical Society

Supercooling of aqueous dimethylsulfoxide solution at normal and high pressures: Evidence for the coexistence of phase-separated aqueous dimethylsulfoxide solutions of different water structures

Science.gov (United States)

Kanno, H.; Kajiwara, K.; Miyata, K.

2010-05-01

Supercooling behavior of aqueous dimethylsulfoxide (DMSO) solution was investigated as a function of DMSO concentration and at high pressures. A linear relationship was observed for TH (homogeneous ice nucleation temperature) and Tm (melting temperature) for the supercooling of aqueous DMSO solution at normal pressure. Analysis of the DTA (differential thermal analysis) traces for homogeneous ice crystallization in the bottom region of the TH curve for a DMSO solution of R =20 (R: moles of water/moles of DMSO) at high pressures supported the contention that the second critical point (SCP) of liquid water should exist at Pc2=˜200 MPa and at Tc2pressure of SCP, Tc2: temperature of SCP). The presence of two TH peaks for DMSO solutions (R =15, 12, and 10) suggests that phase separation occurs in aqueous DMSO solution (R ≤15) at high pressures and low temperatures (pressure dependence of the two TH curves for DMSO solutions of R =10 and 12 indicates that the two phase-separated components in the DMSO solution of R =10 have different liquid water structures [LDL-like and HDL-like structures (LDL: low-density liquid water, HDL: high-density liquid water)] in the pressure range of 120-230 MPa.

Pressure, temperature, and electric field dependence of phase transformations in niobium modified 95/5 lead zirconate titanate

Energy Technology Data Exchange (ETDEWEB)

Dong, Wen D.; Carlos Valadez, J.; Gallagher, John A.; Jo, Hwan R.; Lynch, Christopher S., E-mail: cslynch@seas.ucla.edu [Department of Mechanical and Aerospace Engineering, The University of California, Los Angeles, 420 Westwood Plaza, Los Angeles, California 90095 (United States); Sahul, Raffi; Hackenberger, Wes [TRS Technologies, 2820 East College Avenue, State College, Pennsylvania 16801 (United States)

2015-06-28

Ceramic niobium modified 95/5 lead zirconate-lead titanate (PZT) undergoes a pressure induced ferroelectric to antiferroelectric phase transformation accompanied by an elimination of polarization and a volume reduction. Electric field and temperature drive the reverse transformation from the antiferroelectric to ferroelectric phase. The phase transformation was monitored under pressure, temperature, and electric field loading. Pressures and temperatures were varied in discrete steps from 0 MPa to 500 MPa and 25 °C to 125 °C, respectively. Cyclic bipolar electric fields were applied with peak amplitudes of up to 6 MV m{sup −1} at each pressure and temperature combination. The resulting electric displacement–electric field hysteresis loops were open “D” shaped at low pressure, characteristic of soft ferroelectric PZT. Just below the phase transformation pressure, the hysteresis loops took on an “S” shape, which split into a double hysteresis loop just above the phase transformation pressure. Far above the phase transformation pressure, when the applied electric field is insufficient to drive an antiferroelectric to ferroelectric phase transformation, the hysteresis loops collapse to linear dielectric behavior. Phase stability maps were generated from the experimental data at each of the temperature steps and used to form a three dimensional pressure–temperature–electric field phase diagram.

Pressure induced phase transitions in transition metal nitrides: Ab initio study

Energy Technology Data Exchange (ETDEWEB)

Srivastava, Anurag; Chauhan, Mamta [Advanced Material Research Lab, Indian Institute of Information Technology and Management, Gwalior 474010 (India); Singh, R.K. [Department of Physics, ITM University, Gurgaon 122017 (India)

2011-12-15

We have analyzed the stability of transition metal nitrides (TMNs) XN (X = Ti, Zr, Hf, V, Nb, Ta) in their original rocksalt (B1) and hypothetical CsCl (B2) type phases under high compression. The ground state total energy calculation approach of the system has been used through the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) type parameterization as exchange correlation functional. In the whole series of nitrides taken into consideration, tantalum nitride is found to be the most stable. We have observed that under compression the original B1-type phase of these nitrides transforms to a B2-type phase. We have also discussed the computation of ground state properties, like the lattice constant (a), bulk modulus (B{sub 0}) and first order pressure derivative of the bulk modulus (B'{sub 0}) of the TMNs and their host elements. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Ultrafast studies of shock-induced melting and phase transitions at LCLS

Science.gov (United States)

McMahon, Malcolm

The study of shock-induced phase transitions, which is vital to the understanding of material response to rapid pressure changes, dates back to the 1950s, when Bankcroft et al reported a transition in iron. Since then, many transitions have been reported in a wide range of materials, but, due to the lack of sufficiently bright x-ray sources, the structural details of these new phases has been notably lacking. While the development of nanosecond in situ x-ray diffraction has meant that lattice-level studies of such phenomena have become possible, including studies of the phase transition reported 60 years ago in iron, the quality of the diffraction data from such studies is noticeably poorer than that obtained from statically-compressed samples on synchrotrons. The advent of x-ray free electron lasers (XFELs), such as the LCLS, has resulted in an unprecedented improvement in the quality of diffraction data that can be obtained from shock-compressed matter. Here I describe the results from three recent experiment at the LCLS that looked at the solid-solid and solid-liquid phase transitions in Sb, Bi and Sc using single 50 fs x-ray exposures. The results provide new insight into the structural changes and melting induced by shock compression. This work is supported by EPSRC under Grant No. EP/J017051/1. Use of the LCLS, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515.

Observation of a New High-Pressure Solid Phase in Dynamically Compressed Aluminum

Science.gov (United States)

Polsin, D. N.

2017-10-01

Aluminum is ideal for testing theoretical first-principles calculations because of the relative simplicity of its atomic structure. Density functional theory (DFT) calculations predict that Al transforms from an ambient-pressure, face-centered-cubic (fcc) crystal to the hexagonal close-packed (hcp) and body-centered-cubic (bcc) structures as it is compressed. Laser-driven experiments performed at the University of Rochester's Laboratory for Laser Energetics and the National Ignition Facility (NIF) ramp compressed Al samples to pressures up to 540 GPa without melting. Nanosecond in-situ x-ray diffraction was used to directly measure the crystal structure at pressures where the solid-solid phase transformations of Al are predicted to occur. Laser velocimetry provided the pressure in the Al. Our results show clear evidence of the fcc-hcp and hpc-bcc transformations at 216 +/- 9 GPa and 321 +/- 12 GPa, respectively. This is the first experimental in-situ observation of the bcc phase in compressed Al and a confirmation of the fcc-hcp transition previously observed under static compression at 217 GPa. The observations indicate these solid-solid phase transitions occur on the order of tens of nanoseconds time scales. In the fcc-hcp transition we find the original texture of the sample is preserved; however, the hcp-bcc transition diminishes that texture producing a structure that is more polycrystalline. The importance of this dynamic is discussed. The NIF results are the first demonstration of x-ray diffraction measurements at two different pressures in a single laser shot. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Pressure-induced quantum phase transition in the itinerant ferromagnet UCoGa

Czech Academy of Sciences Publication Activity Database

Míšek, Martin; Prokleška, J.; Opletal, P.; Proschek, P.; Kaštil, Jiří; Kamarád, Jiří; Sechovský, V.

2017-01-01

Roč. 7, č. 5 (2017), s. 1-4, č. článku 055712. ISSN 2158-3226 R&D Projects: GA ČR GA16-06422S Institutional support: RVO:68378271 Keywords : quantum phase transition * high pressure * itinerant ferromagnet * UCoGa Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.568, year: 2016 http://aip.scitation.org/doi/10.1063/1.4976300

Computational phase diagrams of noble gas hydrates under pressure

Energy Technology Data Exchange (ETDEWEB)

Teeratchanan, Pattanasak, E-mail: s1270872@sms.ed.ac.uk; Hermann, Andreas, E-mail: a.hermann@ed.ac.uk [Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD (United Kingdom)

2015-10-21

We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.

High-pressure-induced water penetration into 3-isopropylmalate dehydrogenase

International Nuclear Information System (INIS)

Nagae, Takayuki; Kawamura, Takashi; Chavas, Leonard M. G.; Niwa, Ken; Hasegawa, Masashi; Kato, Chiaki; Watanabe, Nobuhisa

2012-01-01

Structures of 3-isopropylmalate dehydrogenase were determined at pressures ranging from 0.1 to 650 MPa. Comparison of these structures gives a detailed picture of the swelling of a cavity at the dimer interface and the generation of a new cleft on the molecular surface, which are accompanied by water penetration. Hydrostatic pressure induces structural changes in proteins, including denaturation, the mechanism of which has been attributed to water penetration into the protein interior. In this study, structures of 3-isopropylmalate dehydrogenase (IPMDH) from Shewanella oneidensis MR-1 were determined at about 2 Å resolution under pressures ranging from 0.1 to 650 MPa using a diamond anvil cell (DAC). Although most of the protein cavities are monotonically compressed as the pressure increases, the volume of one particular cavity at the dimer interface increases at pressures over 340 MPa. In parallel with this volume increase, water penetration into the cavity could be observed at pressures over 410 MPa. In addition, the generation of a new cleft on the molecular surface accompanied by water penetration could also be observed at pressures over 580 MPa. These water-penetration phenomena are considered to be initial steps in the pressure-denaturation process of IPMDH

Uniaxial pressure-induced half-metallic ferromagnetic phase transition in LaMnO3

Science.gov (United States)

Rivero, Pablo; Meunier, Vincent; Shelton, William

2016-03-01

We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO3. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying ≃6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic pseudocubic state. The half-metallicity opens the possibility of producing colossal magnetoresistance in the stoichiometric LaMnO3 compound at significantly lower pressure compared to recently observed investigations using hydrostatic pressure.

X-ray diffraction and molecular-dynamics studies: Structural analysis of phases in diglyceride monolayers

DEFF Research Database (Denmark)

Peters, Günther H.J.; Larsen, Niels Bent; Bjørnholm, T.

1998-01-01

We report a detailed structural analysis of the phases of 1,2-sn-dipalmitoylglycerol Langmuir monolayers at room temperature. Pressure-induced transitions have been investigated by combination of molecular-dynamics simulations and grazing-incidence x-ray diffraction (XRD). The diglyceride film...... undergoes two phase transitions occurring at 38.3 and 39.8 Angstrom(2)/molecule. Simulation indicates that the first transition involves a reorientation of the headgroups while simulation and XRD show that in the second transition the order parameter is the tilt angle of the alkyl chains. A methodology......; At the lowest pressure the tilt angle reaches approximate to 14 degrees in a direction close to a nearest neighbor direction. Both arrangements of the alkyl chains are confirmed by XRD. For higher order and fractional order Bragg peaks, simulations predict higher intensities than observed with XRD. This may...

Simulation studies of GST phase change alloys

Science.gov (United States)

Martyna, Glenn

2008-03-01

In order to help drive post-Moore's Law technology development, switching processes involving novel materials, in particular, GeSbTe (GST) alloys are being investigated for use in memory and eFuse applications. An anneal/quench thermal process crystallizes/amorphosizes a GST alloy which then has a low/high resistance and thereby forms a readable/writeable bit; for example, a ``one'' might be the low resistance, conducting crystalline state and a ``zero'' might be the high resistance, glassy state. There are many open questions about the precise nature of the structural transitions and the coupling to electronic structure changes. Computational and experimental studies of the effect of pressure on the GST materials were initiated in order to probe the physics behind the thermal switching process. A new pathway to reversible phase change involving pressure-induced structural metal insulator transitions was discovered. In a binary GS system, a room-temperature, direct, pressure-induced transformation from the high resistance amorphous phase to the low resistance crystalline phase was observed experimentally while the reverse process under tensile load was demonstrated via ab initio MD simulations performed on IBM's Blue Gene/L enabled by massively parallel software. Pressure induced transformations of the ternary material GST-225 (Ge2Sb2Te5) were, also, examined In the talk, the behavior of the two systems will be compared and insight into the nature of the phase change given.

Structural, electronic and optical properties of AgI under pressure

Czech Academy of Sciences Publication Activity Database

Amrani, B.; Ahmed, R.; Haj Hassan, F. EI.; Reshak, Ali H

2008-01-01

Roč. 372, č. 14 (2008), s. 2502-2508 ISSN 0375-9601 Institutional research plan: CEZ:AV0Z60870520 Keywords : FP-LAPW plus lo * induced phase-transitions * high pressure * optoelectronic properties Subject RIV: BO - Biophysics Impact factor: 2.174, year: 2008

The crystal structure and stability of molybdenum at ultrahigh pressures

International Nuclear Information System (INIS)

Jona, F; Marcus, P M

2005-01-01

Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

Pressure-induced polymerization in substituted acetylenes

Energy Technology Data Exchange (ETDEWEB)

Chellappa, Raja S.; Dattelbaum, Dana M.; Sheffield, Stephen; Robbins, David (LANL)

2012-04-10

A fundamental understanding of shock-induced chemical reactions in organics is still lacking and there are limited studies devoted to determining reaction mechanisms, evolution of bonding, and effect of functional group substitutions. The fast timescale of reactions occurring during shock compression create significant experimental challenges (diagnostics) to fully quantify the mechanisms involved. Static compression combined with temperature provides a complementary route to investigate the equilibrium phase space and metastable intermediates under extreme P-T conditions. In this study, we present our results from our ongoing high pressure in situ synchrotron x-ray diffraction experiments on substituted acetylenes: tert-butyl acetylene [TBA: (CH{sub 3}){sub 3}-C=CH] and ethynyl trimethylsilane [ETMS: (CH{sub 3}){sub 3}-SiC=CH]. We observed that the onset pressure of chemical reactions (at room temperature) in these compounds is higher under static compression (TBA: 12 GPa and ETMS: 17.6 GPa) when compared to shock input pressures (TBA: 6.1 GPa and ETMS: 6.6 GPa). At elevated temperatures, reactivity was observed to occur at pressures comparable to shock conditions. The products were polymeric in nature, recovered to ambient conditions with little degradation.

Phase separation and pressure drop of two-phase flow in vertical manifolds

International Nuclear Information System (INIS)

Zetzmann, K.

1982-01-01

The splitting of a two-phase mass flow in a tube manifold results in a separation between liquid and gas phase. A study is presented of the phase distribution and the related two-phase pressure drop for vertical manifolds in the technically relevant geometry and flow parameter region of an air-water-flow. At the outlet changes in the gas/fluid-radio are observed which are proportional to this ratio at the inlet. The separation characteristic strongly depends on the massflow through the junction. Empirical equations are given to calculate the separation. Measuring the pressure drop at main- and secondary tube of the manifold the additional pressure drop can be obtained. If these results are related with the dynamic pressure at the inlet, two-phase resistance coefficients can be deduced, which may be tested by empirical relations. (orig.) [de

Study by X-ray diffraction of structure modifications induced by pressure in different actinide compounds: AnO2 dioxides (An=Th, Pu, Am), AnCl4 tetrachlorides (An=Th, U), UBx borides (x=2,4,12) and the carbide UC2

International Nuclear Information System (INIS)

Dancausse, J.P.

1991-01-01

Structural transitions, induced by pressure, of actinide compounds are studied by X-ray diffraction, the determination of incompressibility is also studied at atmospheric pressure. The crystal structure of ThO 2 , PuO 2 and AmO 2 evolves, near 40 MPa from a fcc lattice to an orthorhombic lattice. Incompressibility values associated to UO 2 and NpO 2 incompressibility evidence an important discontinuity between UO 2 and NpO 2 and other dioxides due to their different electronic structure. Tetragonal ThCl 4 and UCl 4 undergo a structure transition respectively at 2 and 5 GPa. UCl 4 becomes monoclinic and its color changes. At higher pressure these compounds become progressively amorphous. The crystal structure of uranium borides is not changed up to 50 GPa. UC 2 presents a phase transition at 17.6 GPa from a tetragonal to a hexagonal lattice

Berry's Phase and Fine Structure

CERN Document Server

Binder, B

2002-01-01

Irrational numbers can be assigned to physical entities based on iterative processes of geometric objects. It is likely that iterative round trips of vector signals include a geometric phase component. If so, this component will couple back to the round trip frequency or path length generating an non-linear feedback loop (i.e. induced by precession). In this paper such a quantum feedback mechanism is defined including generalized fine structure constants in accordance with the fundamental gravitomagnetic relation of spin-orbit coupling. Supported by measurements, the general relativistic and topological background allows to propose, that the deviation of the fine structure constant from 1/137 could be assigned to Berry's phase. The interpretation is straightforward: spacetime curvature effects can be greatly amplified by non-linear phase-locked feedback-loops adjusted to single-valued phase relationships in the quantum regime.

Statistical study of phase relationships between magnetic and plasma thermal pressures in the near-earth magnetosphere using the THEMIS satellites

Science.gov (United States)

Nishi, K.; Kazuo, S.

2017-12-01

The auroral finger-like structures appear in the equatorward part of the auroral oval in the diffuse auroral region, and contribute to the auroral fragmentation into patches during substorm recovery phase. In our previous presentations, we reported the first conjugate observation of auroral finger-like structures using the THEMIS GBO cameras and the THEMIS satellites, which was located at a radial distance of 9 Re in the dawnside plasma sheet. In this conjugate event, we found anti-phase fluctuation of plasma pressure and magnetic pressure with a time scale of 5-20 min in the plasma sheet. This observational fact is consistent with the idea that the finger-like structures are caused by a pressure-driven instability in the balance of plasma and magnetic pressures in the magnetosphere. Then we also searched simultaneous observation events of auroral finger-like structures with the RBSP satellites which have an apogee of 5.8 Re in the inner magnetosphere. Contrary to the first result, the observed variation of plasma and magnetic pressures do not show systematic phase relationship. In order to investigate these phase relationships between plasma and magnetic pressures in the magnetosphere, we statistically analyzed these pressure data using the THEMIS-E satellite for one year in 2011. In the preliminary analysis of pressure variation spectra, we found that out of phase relationship between magnetic and plasma pressures occupied 40 % of the entire period of study. In the presentation, we will discuss these results in the context of relationships between the pressure fluctuations and the magnetospheric instabilities that can cause auroral finger-like structures.

G-phase precipitation in austenitic stainless steel deformed by high pressure torsion

International Nuclear Information System (INIS)

Shuro, I.; Kuo, H.H.; Sasaki, T.; Hono, K.; Todaka, Y.; Umemoto, M.

2012-01-01

Highlights: ► Using TEM and APT analyses, G-phase precipitation was observed in HPTed SUS304 with no trace of spinodal decomposition. ► G-phase precipitation occurred much shorter time than previous studies probably due to the elimination of prior SD and enhanced diffusion by severe plastic deformation. ► G-phase composition is a function of aging time. ► Tensile tests showed that in SUS304 embrittlement occurs solely due to G-phase precipitation. - Abstract: G phase an intermetallic silicide has been observed in martensite of precipitation hardened stainless steels and in the ferrite of dual (austenite and ferrite) phase stainless steels. In both cases, before G-phase precipitates, the matrix composition changes due to spinodal decomposition and solute partitioning between ferrite and austenite. Thus in the present study, single bcc phase and high Ni content stainless steel, was selected to study G-phase precipitation expecting elimination of the interference from spinodal decomposition and solute partitioning. Fe–18Cr–8Ni (SUS304) austenitic stainless steel samples were deformed at room temperature by high pressure torsion to obtain 100% volume fraction of deformation induced martensite (α′). HPT deformation was chosen due to its ability to induce high strength by grain refinement and also attain 100% α′ at room temperature. After annealing at 400 °C for 500 h, G-phase precipitation was observed in the fully martensitic matrix without spinodal decomposition. Crystallographic analysis of annealed samples using high resolution transmission electron microscopy (HRTEM) and energy dispersive spectroscopy (EDS) detected a Mn–Ni–Si rich G-phase with fcc crystal structure with lattice parameter of 1.16 nm. The value of lattice parameter corresponds well with previously reported values. Chemical analysis by atom probe tomography (APT) showed G-phase of composition Mn 21 Ni 50 Si 24 Fe 4 Cr. Tensile tests showed that G-phase precipitation leads to

G-phase precipitation in austenitic stainless steel deformed by high pressure torsion

Energy Technology Data Exchange (ETDEWEB)

Shuro, I., E-mail: innoshuro@martens.me.tut.ac.jp [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan); Kuo, H.H. [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan); Sasaki, T.; Hono, K. [National Institute for Materials Sciences, Sengen 1-2-1, Tsukuba 305-0047 (Japan); Todaka, Y.; Umemoto, M. [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan)

2012-08-30

Highlights: Black-Right-Pointing-Pointer Using TEM and APT analyses, G-phase precipitation was observed in HPTed SUS304 with no trace of spinodal decomposition. Black-Right-Pointing-Pointer G-phase precipitation occurred much shorter time than previous studies probably due to the elimination of prior SD and enhanced diffusion by severe plastic deformation. Black-Right-Pointing-Pointer G-phase composition is a function of aging time. Black-Right-Pointing-Pointer Tensile tests showed that in SUS304 embrittlement occurs solely due to G-phase precipitation. - Abstract: G phase an intermetallic silicide has been observed in martensite of precipitation hardened stainless steels and in the ferrite of dual (austenite and ferrite) phase stainless steels. In both cases, before G-phase precipitates, the matrix composition changes due to spinodal decomposition and solute partitioning between ferrite and austenite. Thus in the present study, single bcc phase and high Ni content stainless steel, was selected to study G-phase precipitation expecting elimination of the interference from spinodal decomposition and solute partitioning. Fe-18Cr-8Ni (SUS304) austenitic stainless steel samples were deformed at room temperature by high pressure torsion to obtain 100% volume fraction of deformation induced martensite ({alpha} Prime ). HPT deformation was chosen due to its ability to induce high strength by grain refinement and also attain 100% {alpha} Prime at room temperature. After annealing at 400 Degree-Sign C for 500 h, G-phase precipitation was observed in the fully martensitic matrix without spinodal decomposition. Crystallographic analysis of annealed samples using high resolution transmission electron microscopy (HRTEM) and energy dispersive spectroscopy (EDS) detected a Mn-Ni-Si rich G-phase with fcc crystal structure with lattice parameter of 1.16 nm. The value of lattice parameter corresponds well with previously reported values. Chemical analysis by atom probe tomography

Two-phase cross-flow-induced forces acting on a circular cylinder

International Nuclear Information System (INIS)

Hara, F.

1982-01-01

This paper clarifies the characteristics of unsteady flow-induced lift and drag forces acting on a circular cylinder immersed perpendicular to a two-phase bubbly air-water flow, in conjunction with Karman vortex shedding and pressure fluctuations. Experimental results presented show that Karman vortex shedding disappears over a certain value of air concentration in the two-phase flow. Related to this disappearance, flow-induced forces are rather small and periodical in low air concentration but become very large and random in higher air concentration. 7 refs

High pressure monoclinic phases of Sb{sub 2}Te{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Souza, S.M.; Poffo, C.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2012-09-15

The effect of pressure on nanostructured rhombohedral {alpha}-Sb{sub 2}Te{sub 3} (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of {alpha}-Sb{sub 2}Te{sub 3}, the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch-Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B{sub 0}=36.1{+-}0.9 GPa and its derivative B{sub 0}{sup Prime }=6.2{+-}0.4 (not fixed). Using the refined structural data for {alpha}-Sb{sub 2}Te{sub 3}, for pressures up to 9.8 GPa, changes in the angle of succession [Te-Sb-Te-Sb-Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of {alpha}-Sb{sub 2}Te{sub 3} were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming {beta}-Bi{sub 2}Te{sub 3} and {gamma}-Bi{sub 2}Te{sub 3} structures similar to those reported in the literature for {alpha}-Bi{sub 2}Te{sub 3}.

Hydrostatic pressure study of the structural phase transitions and superconductivity in single crystals of (Ba1-xKx)Fe2As2 (x=0 and 0.45) and CaFe2As2

International Nuclear Information System (INIS)

Torikachvili, M.S.; Bud'ko, S.L.; Ni Ni; Canfield, P.C.

2009-01-01

We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe 2 As 2 , BaFe 2 As 2 , and (Ba 0.55 K 0.45 )Fe 2 As 2 , by means of measurements of electrical resistivity (ρ) in the 1.8-300 K temperature (T) range, pressures up to 20 kbar, and magnetic fields up to 9 T. CaFe 2 As 2 and BaFe 2 As 2 (lightly doped with Sn) display structural phase transitions near 170 and 85 K, respectively, and do not exhibit superconductivity in ambient pressure, while K-doped (Ba 0.55 K 0.45 )Fe 2 As 2 is superconducting for T 2 As 2 is to shift the onset of the crystallographic transformation down in temperature at the rate of ∼-1.04 K/kbar, while shifting the whole ρ(T) curves downward, whereas its effect on superconducting (Ba 0.55 K 0.45 )Fe 2 As 2 is to shift the onset of superconductivity to lower temperatures at the rate of ∼-0.21 K/kbar. The effect of pressure on CaFe 2 As 2 is first to suppress the crystallographic transformation and induce superconductivity with onset near 12 K very rapidly, i.e., for P c2 ) data in (Ba 0.55 K 0.45 )Fe 2 As 2 and CaFe 2 As 2 are discussed.

Pressure tuning of the optical properties of GaAs nanowires

NARCIS (Netherlands)

Zardo, I.; Yazji, S.; Marini, C.; Uccelli, E.; Morral, A.F.I.; Abstreiter, G.; Postorino, P.

2012-01-01

The tuning of the optical and electronic properties of semiconductor nanowires can be achieved by crystal phase engineering. Zinc-blende and diamond semiconductors exhibit pressure-induced structural transitions as well as a strong pressure dependence of the band gaps. When reduced to nanoscale

Second-order phase transition at high-pressure in GeS crystal

Energy Technology Data Exchange (ETDEWEB)

Hashimzade, F.M.; Huseinova, D.A.; Jahangirli, Z.A.; Mehdiyev, B.H., E-mail: bachschi@yahoo.de

2014-12-01

In this paper we give a theoretical proof of the existence of a second-order structural phase transition in the GeS at a pressure of 35.4 GPa. We use the plane-wave pseudopotential approach to the density functional theory in the local density approximation. The evidence of the phase transition is the abrupt change in the bulk modulus as the volume of the unit cell of the crystal changes continuously. We show that the phase transition is caused by the softening of the low-frequency fully symmetric interlayer mode with increasing pressure. As a result, phase transition of a displacement type takes place with the change of translational symmetry of the crystal from the simple orthorhombic to the base-centered orthorhombic (P{sub bnm}(D{sub 2h}{sup 16})→C{sub mcm}(D{sub 2h}{sup 17}))

High-pressure phase of the cubic spinel NiMn2O4

DEFF Research Database (Denmark)

Åsbrink, S.; Waskowska, A.; Olsen, J. Staun

1998-01-01

experimental uncertainty, there is no volume change at the transition. The cia ratio of the tetragonal spinel is almost independent of pressure and equal to 0.91. The phase transition is attributed to the Jahn-Teller-type distortion and the ionic configurationcan be assumed as (Mn3+)(tetr)[Ni2+Mn3+](oct......It has been observed that the fee spinel NiMn2O4 transforms to a tetragonal structure at about 12 GPa. The tetragonal phase does not revert to the cubic phase upon decompression and its unit-cell constants at ambient pressure are a(0)=8.65(8) and c(0)=7.88(15) Angstrom (distorted fee). Within thr......). The bulk modulus of the cubic phase is 206(4) GPa....

Pressure variation of Rashba spin splitting toward topological transition in the polar semiconductor BiTeI

Science.gov (United States)

Ideue, T.; Checkelsky, J. G.; Bahramy, M. S.; Murakawa, H.; Kaneko, Y.; Nagaosa, N.; Tokura, Y.

2014-10-01

BiTeI is a polar semiconductor with gigantic Rashba spin-split bands in bulk. We have investigated the effect of pressure on the electronic structure of this material via magnetotransport. Periods of Shubunikov-de Haas (SdH) oscillations originating from the spin-split outer Fermi surface and inner Fermi surface show disparate responses to pressure, while the carrier number derived from the Hall effect is unchanged with pressure. The associated parameters which characterize the spin-split band structure are strongly dependent on pressure, reflecting the pressure-induced band deformation. We find the SdH oscillations and transport response are consistent with the theoretically proposed pressure-induced band deformation leading to a topological phase transition. Our analysis suggests the critical pressure for the quantum phase transition near Pc=3.5 GPa.

Melting along the Hugoniot and solid phase transition for Sn via sound velocity measurements

Science.gov (United States)

Song, Ping; Cai, Ling-cang; Tao, Tian-jiong; Yuan, Shuai; Chen, Hong; Huang, Jin; Zhao, Xin-wen; Wang, Xue-jun

2016-11-01

It is very important to determine the phase boundaries for materials with complex crystalline phase structures to construct their corresponding multi-phase equation of state. By measuring the sound velocity of Sn with different porosities, different shock-induced melting pressures along the solid-liquid phase boundary could be obtained. The incipient shock-induced melting of porous Sn samples with two different porosities occurred at a pressure of about 49.1 GPa for a porosity of 1.01 and 45.6 GPa for a porosity of 1.02, based on measurements of the sound velocity. The incipient shock-induced melting pressure of solid Sn was revised to 58.1 GPa using supplemental measurements of the sound velocity. Trivially, pores in Sn decreased the shock-induced melting pressure. Based on the measured longitudinal sound velocity data, a refined solid phase transition and the Hugoniot temperature-pressure curve's trend are discussed. No bcc phase transition occurs along the Hugoniot for porous Sn; further investigation is required to understand the implications of this finding.

Effect of Nb additions on the microstructure, thermal stability and mechanical behavior of high pressure Zr phases under ambient conditions

International Nuclear Information System (INIS)

Zhilyaev, A.P.; Sabirov, I.; Gonzalez-Doncel, G.; Molina-Aldareguia, J.; Srinivasarao, B.; Perez-Prado, M.T.

2011-01-01

Research highlights: → We analyze the influence of Nb additions on the shear-induced α → ω → β phase transformations in pure Zr by high pressure torsion (HPT). → Nb reduces the transition pressures and increases the transformation kinetics. → High pressure phases are retained under ambient conditions due to the presence of an internal stress. → Post-HPT annealing allows to fabricate bimodal/biphase nanostructures with enhanced mechanical behavior. - Abstract: This paper analyzes the influence of Nb on the shear-induced α → ω → β transformation taking place when processing Zr by high pressure torsion (HPT) under suitable conditions of pressure and shear. With that purpose, pure Zr and Zr-2.5%Nb were processed by HPT at room temperature and at pressures ranging from 0.25 to 6 GPa using 5 anvil turns. Nb causes a further reduction of the transition pressures, which are already lower when applying shear besides pressure. Thus, the transition pressure to the β phase is reduced at least 100 times in the Zr-Nb alloy. Alloying with Nb decreases the grain size of the transformed phases, significantly enhances their thermal stability and increases their UTS and elongation to failure. Selected post-HPT annealing treatments lead to the development of very tough, multiphase Zr and Zr-Nb with bimodal grain size distributions. The retention of the high pressure phases under ambient conditions is explained by the development of a high internal stress during processing. This stress is measured by synchrotron radiation diffraction at HZB-BESSY II. It is proposed that the presence of Nb reduces the internal stress level required for the retention of the high pressure phases.

Pressure-induced valence and structure change in some anti-Th3P4 structure rare earth compounds

International Nuclear Information System (INIS)

Werner, A.; Hochheimer, H.D.; Jayaraman, A.; Bucher, E.

1981-01-01

The anti-Th 3 P 4 structure compounds Yb 4 Bi 3 and Yb 4 Sb 3 have been investigated to 350 kbar by high pressure X-ray diffraction, using the diamond anvil cell. From the P-V data it is found that Yb 4 Bi 3 and Yb 4 Sb 3 are much more compressible, compared to Sm 4 Bi 3 before the valence transition. This suggests that a continuous change in the valence state of Yb takes place with pressure in the two compounds and that they may be in the mixed valent state already at ambient pressure. The ''collapsed'' anti-Th 3 P 4 structure becomes unstable in Yb 4 Bi 3 and Yb 4 Sb 3 and new lines appear at high pressure, that fit the NaCl structure. The latter structure change seems to occur also in the electronically collapsed Sm 4 Bi 3 . The results are presented and discussed. (Auth.)

Pressure-temperature stability, Ca2+ binding, and pressure-temperature phase diagram of cod parvalbumin: Gad m 1.

Science.gov (United States)

Somkuti, Judit; Bublin, Merima; Breiteneder, Heimo; Smeller, László

2012-07-31

Fish allergy is associated with IgE-mediated hypersensitivity reactions to parvalbumins, which are small calcium-binding muscle proteins and represent the major and sole allergens for 95% of fish-allergic patients. We performed Fourier transform infrared and tryptophan fluorescence spectroscopy to explore the pressure-temperature (p-T) phase diagram of cod parvalbumin (Gad m 1) and to elucidate possible new ways of pressure-temperature inactivation of this food allergen. Besides the secondary structure of the protein, the Ca(2+) binding to aspartic and glutamic acid residues was detected. The phase diagram was found to be quite complex, containing partially unfolded and molten globule states. The Ca(2+) ions were essential for the formation of the native structure. A molten globule conformation appears at 50 °C and atmospheric pressure, which converts into an unordered aggregated state at 75 °C. At >200 MPa, only heat unfolding, but no aggregation, was observed. A pressure of 500 MPa leads to a partially unfolded state at 27 °C. The complete pressure unfolding could only be reached at an elevated temperature (40 °C) and pressure (1.14 GPa). A strong correlation was found between Ca(2+) binding and the protein conformation. The partially unfolded state was reversibly refolded. The completely unfolded molecule, however, from which Ca(2+) was released, could not refold. The heat-unfolded protein was trapped either in the aggregated state or in the molten globule state without aggregation at elevated pressures. The heat-treated and the combined heat- and pressure-treated protein samples were tested with sera of allergic patients, but no change in allergenicity was found.

Constitutive Model Of Graded Micro-Structure Obtained Via Strain Induced Phase Transformation

CERN Document Server

Ortwein, Rafał

The literature review has been divided into three main sub-chapters. The first one is concentrated on the general information about stainless steels and their applications. It is important to perform a general overview and get an idea where the results of the present thesis could be applied. Description of all the brands of stainless steels, their microstructures and properties are important, as similar characteristics can be found in the newly created functionally graded structures. The second sub-chapter is an overview of the most important constitutive models and the experimental results for materials that undergo plastic strain induced phase transformation. Finally, the last one is devoted to functionally graded microstructures obtained via strain induced martensitic transformation – the subject of particular importance for the present thesis. As a general note, the literature review is organized mainly in a chronological order. In some cases similar publications or publications of the same Authors were...

Structural and optical studies of FeSb{sub 2} under high pressure

Energy Technology Data Exchange (ETDEWEB)

Poffo, C.M.; Souza, S.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, B115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2012-12-15

Nanostructured orthorhombic FeSb{sub 2} was formed along with an amorphous phase, by mechanical alloying from a mixture of Fe and Sb powders. The influence of pressure on the structural and optical properties of the material was investigated by X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 28.2 and 45.2 GPa, respectively. The volume fraction of the amorphous phase increased with increasing pressure. For pressures above 14.3 GPa, a tetragonal FeSb{sub 2} phase was also observed. For the orthorhombic FeSb{sub 2} phase, the pressure dependence of the volume fitted to a Birch-Murnaghan equation of state gave a bulk modulus B{sub 0}=75.5{+-}3.2 GPa, and its derivative B{sub 0}{sup Prime }=7.2{+-}0.7. For the orthorhombic FeSb{sub 2} phase, the Raman active A{sub g}{sup 2} mode was observed up to 28.3 GPa, while the B{sub 1g}{sup 2} mode was not for pressures larger than 14 GPa. For pressures above 21 GPa, the Raman active A{sub 1g} mode of a tetragonal FeSb{sub 2} phase was observed.

The structural phase diagram and oxygen equilibrium partial pressure of YBa 2Cu 3O 6+ x studied by neutron powder diffraction and gas volumetry

Science.gov (United States)

Andersen, N. H.; Lebech, B.; Poulsen, H. F.

1990-12-01

An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa 2Cu 3O 6+ x under equilibrium conditions in an extended part of ( x, T)-phase (0.15< x<0.92 and 25° C< T<725°C). Our experimental observations lend strong support to a recent two-dimensional anisotropic next-nearest-neighbour Ising model calculation (the ASYNNNI model) of the basal plane oxygen ordering based of first principle interaction parameters. Simultaneous measurements of the oxygen equilibrium partial pressure show anomalies, one of which proves the thermodynamic stability of the orthorhombic OII double cell structure. Striking similarity with predictions of recent model calculations support that another anomaly may be interpreted to result from local one-dimensional fluctuations in the distribution of oxygen atoms in the basal plane of tetragonal YBCO. Our pressure data also indicate that x=0.92 is a maximum obtainable oxygen concentration for oxygen pressures below 760 Torr.

Electronic and structural ground state of heavy alkali metals at high pressure

Science.gov (United States)

Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

2015-02-01

Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

First-principles study on the electronic structure, phonons and optical properties of LaB_6 under high-pressure

International Nuclear Information System (INIS)

Chao, Luomeng; Bao, Lihong; Wei, Wei; O, Tegus; Zhang, Zhidong

2016-01-01

The electronic structure, phonons and optical properties of LaB_6 compound under different pressure have been studied by first-principles calculation. The electronic structure calculation shows that the d band along the M-Γ direction of the Brillouin zone moves up with increasing pressure and the band minimum is above the Fermi level at 45 GPa. The pressure-induced charge transfer from La to B atoms is reflected in the upshift of d band along the M-Γ direction with pressure. The calculated phonon dispersion curve at zero pressure is in good agreement with the experimental results. However, the phonon dispersion under high pressure does not show any information about the phase transition at 10 GPa, which was reported previously. The acoustic and optical phonon modes harden all the way with increasing pressure. In addition, the dielectric function is in accordance with the Drude model in the pressure range of 0 GPa–35 GPa and follows the Lorentz model at 45 GPa. The LaB_6 compound exhibits better visible light transmittance performance with the increasing pressure in the range of 0 GPa–35 GPa and visible light transmittance peak would be shifted towards ultraviolet region. - Highlights: • Physical properties of LaB_6 under high pressure have been theoretically studied. • Predict an electronic topological transition occurs at 45 GPa for LaB_6. • Predict a pressure-induced charge transfer from La to B atoms. • The phonon modes at Γ point show an increasing trend with increasing pressure. • The LaB_6 exhibits better heat-shielding performance with the increasing pressure.

Thermally induced pressure locking of gate valves: A survey of valve bonnet pressurization rates

International Nuclear Information System (INIS)

Ezekoye, L.I.; Moore, W.E.

1996-01-01

Closed, water filled gate valves run the risk of becoming pressurized due to heat input from the environment or from adjacent connected piping. Thermal pressurization of gate valve bonnets may lead to the valves failing to open on demand and can even induce structural failure of valves. This paper presents an analytical prediction of the pressurization rate of a closed pressure vessel subject to uniform heating which may be considered as an upper bound to the pressurization rate that may occur in the field. Then actual valve experiences described in the literature are reviewed to determine the expected pressurization rate in existing hardware designs. A statistical approach is applied to reconcile the differing pressurization rates reported in the literature and determine a rate that can be applied in valve evaluations. The limitations of the reconciled rate are discussed

High-pressure polymorphism of As2S3 and new AsS2 modification with layered structure

Science.gov (United States)

Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Katayama, Y.; Kulikova, L. F.; Lityagina, L. V.; Nikolaev, N. A.

2014-01-01

At normal pressure, the As2S3 compound is the most stable equilibrium modification with unique layered structure. The possibility of high-pressure polymorphism of this substance remains questionable. Our research showed that the As2S3 substance was metastable under pressures P > 6 GPa decomposing into two high-pressure phases: As2S3 → AsS2 + AsS. New AsS2 phase can be conserved in the single crystalline form in metastable state at room pressure up to its melting temperature (470 K). This modification has the layered structure with P1211 monoclinic symmetry group; the unit-cell values are a = 7.916(2) Å, b = 9.937(2) Å, c = 7.118(1) Å, β = 106.41° ( Z = 8, density 3.44 g/cm3). Along with the recently studied AsS high-pressure modification, the new AsS2 phase suggests that high pressure polymorphism is a very powerful tool to create new layered-structure phases with "wrong" stoichiometry.

Origins of pressure-induced protein transitions.

Science.gov (United States)

Chalikian, Tigran V; Macgregor, Robert B

2009-12-18

The molecular mechanisms underlying pressure-induced protein denaturation can be analyzed based on the pressure-dependent differences in the apparent volume occupied by amino acids inside the protein and when they are exposed to water in an unfolded conformation. We present here an analysis for the peptide group and the 20 naturally occurring amino acid side chains based on volumetric parameters for the amino acids in the interior of the native state, the micelle-like interior of the pressure-induced denatured state, and the unfolded conformation modeled by N-acetyl amino acid amides. The transfer of peptide groups from the protein interior to water becomes increasingly favorable as pressure increases. Thus, solvation of peptide groups represents a major driving force in pressure-induced protein denaturation. Polar side chains do not appear to exhibit significant pressure-dependent changes in their preference for the protein interior or solvent. The transfer of nonpolar side chains from the protein interior to water becomes more unfavorable as pressure increases. We conclude that a sizeable population of nonpolar side chains remains buried inside a solvent-inaccessible core of the pressure-induced denatured state. At elevated pressures, this core may become packed almost as tightly as the interior of the native state. The presence and partial disappearance of large intraglobular voids is another driving force facilitating pressure-induced denaturation of individual proteins. Our data also have implications for the kinetics of protein folding and shed light on the nature of the folding transition state ensemble.

Local structures of ionic liquids in the presence of gold under high pressures

Directory of Open Access Journals (Sweden)

Hai-Chou Chang

2013-03-01

Full Text Available The interactions between ionic liquid ([EMI][TFS] and gold surfaces have been investigated via the application of pressures up to ca. 2 GPa. Comparing the spectral features of [EMI][TFS]/gold with those of pure [EMI][TFS], no appreciable changes of C-H bands in the presence of gold powders were observed under ambient pressure. Nevertheless, the imidazolium C-H bands display red shifts in frequency as the [EMI][TFS] / Au mixture was compressed to the pressure above 1.4 GPa and a new alkyl C-H band at ca. 3016 cm−1 was also revealed. These spectral changes, being related to the addition of gold powders and pressure elevation, should be attributed to the local structural changes of C-H groups caused by pressure-enhanced interfacial interactions between [EMI][TFS] and Au. Gold powders tend to induce the changes in hydrogen bonding structures of imidazolium C2-H group under high pressures. The pressure-dependent spectral features in the asymmetric SO3 stretching region display band-narrowing and minor local structural changes induced by the presence of gold particles under high pressures. These observations suggest that Au powders perturb structural equilibrium of C-H groups of cations under high pressures.