Ab initio molecular dynamics investigation of the elastic properties of superionic Li2O under high temperature and pressure

2021 ◽  
Vol 103 (17) ◽  
Author(s):  
Yu He ◽  
Shichuan Sun ◽  
Heping Li
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Elastic Properties ◽  
Ab Initio Molecular Dynamics ◽  
High Temperature And Pressure ◽  
Temperature And Pressure

scholarly journals High temperature and pressure effects on the elastic properties of B2 intermetallics AgRE

Open Physics ◽  
2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Lili Liu ◽  
Xiaozhi Wu ◽  
Weiguo Li ◽  
Rui Wang ◽  
Qing Liu
Keyword(s):  
High Temperature ◽  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Elastic Constants ◽  
Second Order ◽  
Pressure Effects ◽  
High Temperature And Pressure ◽  
Normal Behavior ◽  
Temperature And Pressure ◽  
Temperature And Pressure Effects

AbstractThe high temperature and pressure effects on the elastic properties of the AgRE (RE=Sc, Tm, Er, Dy, Tb) intermetallic compounds with B2 structure have been performed from first principle calculations. For the temperature range 0-1000 K, the second order elastic constants for all the AgRE intermetallic compounds follow a normal behavior: they decrease with increasing temperature. The pressure dependence of the second order elastic constants has been investigated on the basis of the third order elastic constants. Temperature and pressure dependent elastic anisotropic parameters A have been calculated based on the temperature and pressure dependent elastic constants.

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.

Molecular Dynamics of Thermoenzymes at High Temperature and Pressure: A Review

2014 ◽  
Vol 33 (4) ◽  
pp. 369-376 ◽  
Author(s):  
Roghayeh Abedi Karjiban ◽  
Wui Zhuan Lim ◽  
Mahiran Basri ◽  
Mohd Basyaruddin Abdul Rahman
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
High Temperature And Pressure ◽  
Temperature And Pressure
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