High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

2009 ◽  
Vol 373 (23-24) ◽  
pp. 2082-2086 ◽  
Author(s):  
HuanYou Wang ◽  
Hui Xu ◽  
XianChun Wang ◽  
ChunZhi Jiang
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Calculation ◽  
Zinc Blende

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure

2006 ◽  
Vol 373 (2) ◽  
pp. 334-340 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xin-Lu Cheng ◽  
Li-Ping Zhou ◽  
Zi-Jiang Liu ◽  
Xaing-Dong Yang
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation

2010 ◽  
Vol 405 (2) ◽  
pp. 732-737 ◽  
Author(s):  
Hong Fang ◽  
Bo Liu ◽  
Mu Gu ◽  
Xiaolin Liu ◽  
Shiming Huang ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Dynamic ◽  
First Principles Calculation

Lattice dynamics, thermodynamics, and elastic properties of Na2Se under pressure investigated by first principles method

2014 ◽  
Vol 92 (11) ◽  
pp. 1464-1469
Author(s):  
Xudong Zhang ◽  
Haifeng Shi
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Lattice Dynamics ◽  
Lattice Dynamic ◽  
Thermodynamic Quantities ◽  
First Principles Calculations ◽  
Structure Phase ◽  
Elastic Lattice

First-principles calculations have been performed to investigate the structural stability, elastic, lattice dynamic, and thermodynamic properties of Na2Se under high pressure. Our results demonstrate that Na2Se in the antifluorite structure phase keeps dynamically stable until 30 GPa. The elastic constants and thermodynamic quantities under high pressure are also calculated and discussed.

Thermodynamic properties and lattice dynamics of silver at high pressure: A first-principles study

1999 ◽  
Vol 79 (6) ◽  
pp. 911-919 ◽  
Author(s):  
Jianjun Xie ◽  
S. P. Chen ◽  
Stefano de Gironcoli ◽  
Stefano Baroni
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Study

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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