Structure of liquid Cu–Sb alloys by ab initio molecular dynamics simulations, high temperature X-ray diffraction, and resistivity

2013 ◽  
Vol 48 (12) ◽  
pp. 4438-4445 ◽  
Author(s):  
Fengxiang Guo ◽  
Yu Tian ◽  
Jingyu Qin ◽  
Rongfu Xu ◽  
Yong Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations ◽  
Structure Of Liquid

scholarly journals Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5206
Author(s):  
Dmitry Bocharov ◽  
Inga Pudza ◽  
Konstantin Klementiev ◽  
Matthias Krack ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Mean Square ◽  
Structural Anisotropy ◽  
X Ray ◽  
Temperature Dependences ◽  
Dynamics Simulations ◽  
X Ray Absorption

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

Ab-initio molecular dynamics simulations of the structure of liquid aluminates

2007 ◽  
Vol 353 (18-21) ◽  
pp. 1789-1792 ◽  
Author(s):  
V. Cristiglio ◽  
L. Hennet ◽  
G.J. Cuello ◽  
M.R. Johnson ◽  
A. Fernández-Martínez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Structure Of Liquid
Sign in / Sign up

Export Citation Format

Share Document