scholarly journals Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice

2013 ◽  
Vol 3 (1) ◽  
Author(s):  
Dongdong Kang ◽  
Jiayu Dai ◽  
Huayang Sun ◽  
Yong Hou ◽  
Jianmin Yuan
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Quantum Simulation ◽  
X Ray ◽  
Thermally Driven ◽  
X Ray Absorption

The temperature dependence of bismuth structures under high pressure

2021 ◽  
Author(s):  
Xiaobing Fan ◽  
Shikai Xiang ◽  
Lingcang Cai
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Liquid Phase ◽  
Temperature Dependence ◽  
Electronic Structures ◽  
Phase Iii ◽  
Liquid Phase Transition ◽  
X Ray ◽  
First Order ◽  
X Ray Absorption

Abstract It is unclear whether there is a liquid-liquid phase transition or not in the bismuth melt at high temperature and high pressure, if so, it is necessary to confirm the boundary of the liquid-liquid phase transition and clarify whether it is a first-order phase transition. Here based on X-ray absorption spectra and simulations, the temperature dependence of bismuth structures has been investigated under different pressures. According to the similarity of characteristic peaks of X-ray absorption near edge structure (XANES) spectra, we have estimated that the possible temperature ranges of liquid-liquid phase transition are 779 K ~ 799 K at 2.74 GPa and 859 K ~ 879 K at 2.78 GPa, 809 K ~ 819 K at 3.38 GPa and 829 K ~ 839 K at 3.39 GPa and 729 K ~ 739 K at 4.78 GPa, respectively. Using ab initio molecular dynamics (AIMD) simulations, we have obtained the stable structures of the bismuth melt at different temperatures and pressures and calculated their electronic structures. Meanwhile, two stable phases (phase III-like and phase IV-like) of bismuth melts are obtained from different initial phases of bismuth solids (phase III and phase IV) under the same condition (3.20 GPa and 800 K). Assuming that the bismuth melt undergoes a phase transition from IV-like to III-like between 809 K and 819 K at 3.38 GPa, the calculated electronic structures are consistent with XANES spectra, which provides a possible explanation for the first-order liquid-liquid phase transition.

Study of a structural phase transition in SrTio3under high pressure by x-ray absorption spectroscopy

1991 ◽  
Vol 7 (1-6) ◽  
pp. 108-110
Author(s):  
M. Fischer ◽  
B. Bonello ◽  
J. P. Itiě ◽  
A. Polian ◽  
I. E. Dartyge ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Absorption Spectroscopy ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
X Ray ◽  
X Ray Absorption

scholarly journals High-pressure phase transition in gallium phosphide: An x-ray-absorption spectroscopy study

1989 ◽  
Vol 40 (14) ◽  
pp. 9709-9714 ◽  
Author(s):  
J. P. Itie ◽  
A. Polian ◽  
C. Jauberthie-Carillon ◽  
E. Dartyge ◽  
A. Fontaine ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Absorption Spectroscopy ◽  
Gallium Phosphide ◽  
High Pressure Phase ◽  
Spectroscopy Study ◽  
X Ray ◽  
High Pressure Phase Transition ◽  
X Ray Absorption ◽  
Pressure Phase

X-ray absorption study of Cu, Zn SOD under high pressure

2000 ◽  
Vol 19 (1-6) ◽  
pp. 277-283 ◽  
Author(s):  
Isabella Ascone ◽  
Andrea Cognigni ◽  
Yann Le Godec ◽  
Jean Paul Itié
Keyword(s):  
High Pressure ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Pressure-induced Jahn-Teller Switch in the Homoleptic Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Orbital Reordering by Unconventional Degrees of Freedom

2021 ◽  
Author(s):  
Rebecca Scatena ◽  
Michał Andrzejewski ◽  
Roger D Johnson ◽  
Piero Macchi
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Coordination Polymer ◽  
Degrees Of Freedom ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hybrid Perovskite ◽  
Jahn Teller

Through in-situ, high-pressure x-ray diffraction experiments we have shown that the homoleptic perovskite-like coordination polymer [(CH3)2NH2]Cu(HCOO)3 undergoes a pressure-induced orbital reordering phase transition above 5.20 GPa. This transition is distinct...

Halogens molecular modifications with high pressure: the case of iodine

2021 ◽  
Author(s):  
Jingming Shi ◽  
Emiliano Fonda ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Toru Shinmei ◽  
...  
Keyword(s):  
High Pressure ◽  
Absorption Spectroscopy ◽  
Diatomic Molecules ◽  
Giant Planets ◽  
Atomistic Modeling ◽  
X Ray ◽  
X Ray Absorption

Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,...

scholarly journals Local dynamics and phase transition in quantum paraelectric SrTiO3studied by TiK-edge x-ray absorption spectroscopy

2016 ◽  
Vol 712 ◽  
pp. 012101 ◽  
Author(s):  
Andris Anspoks ◽  
Janis Timoshenko ◽  
Juris Purans ◽  
Francesco Rocca ◽  
Vladimir Trepakov ◽  
...  
Keyword(s):  
Phase Transition ◽  
Absorption Spectroscopy ◽  
Local Dynamics ◽  
X Ray ◽  
Quantum Paraelectric ◽  
X Ray Absorption
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