First-principles calculation of structural stability, lattice dynamic and thermodynamic properties of BeX (X = S, Se and Te) compounds under high pressure

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.

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

Physica B Condensed Matter ◽

10.1016/j.physb.2005.12.244 ◽

2006 ◽

Vol 373 (2) ◽

pp. 334-340 ◽

Cited By ~ 26

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

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

Physics Letters A ◽

10.1016/j.physleta.2009.04.030 ◽

2009 ◽

Vol 373 (23-24) ◽

pp. 2082-2086 ◽

Cited By ~ 12

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

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

Canadian Journal of Physics ◽

10.1139/cjp-2013-0496 ◽

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.

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

Journal of Molecular Modeling ◽

10.1007/s00894-021-04803-3 ◽

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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First-principles study of high-pressure structural stability and mechanical properties of Ni2B

Computational Materials Science ◽

10.1016/j.commatsci.2021.110465 ◽

2021 ◽

Vol 194 ◽

pp. 110465

Author(s):

Menglong Wang ◽

Jialing Xie ◽

Keying Xue ◽

Lingxia Li

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Structural Stability ◽

First Principles ◽

First Principles Study

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Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽

10.1039/d0ra09238j ◽

2021 ◽

Vol 11 (5) ◽

pp. 3058-3070

Author(s):

Yu Zhou ◽

Lan-Ting Shi ◽

A-Kun Liang ◽

Zhao-Yi Zeng ◽

Xiang-Rong Chen ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

Electronic Structures ◽

Pressure Range ◽

Mechanical Stability ◽

First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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