scholarly journals Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo

2018 ◽  
Vol 1136 ◽  
pp. 012005 ◽  
Author(s):  
Carlo Pierleoni ◽  
Giovanni Rillo ◽  
David M. Ceperley ◽  
Markus Holzmann
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Electron Localization ◽  
Liquid Phase Transition ◽  
Pressure Hydrogen

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

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.

scholarly journals Cluster Monte Carlo and numerical mean field analysis for the water liquid–liquid phase transition

2009 ◽  
Vol 180 (4) ◽  
pp. 497-502 ◽  
Author(s):  
Marco G. Mazza ◽  
Kevin Stokely ◽  
Elena G. Strekalova ◽  
H. Eugene Stanley ◽  
Giancarlo Franzese
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Mean Field ◽  
Field Analysis ◽  
Liquid Phase Transition ◽  
Cluster Monte Carlo
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