First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure

Xiao Feng Li; Zhong Li Liu; Chao Liang Ding; Hong Zhi Fu; Guang Fu Ji

doi:10.1016/j.matchemphys.2011.07.056

First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure

Xiao Feng Li^*
, Zhong Li Liu
, Chao Liang Ding
, Hong Zhi Fu
, Guang Fu Ji

^*Corresponding author for this work

Luoyang Normal College
China Academy of Engineering Physics

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

The first-principles study on the mechanical stability, elastic and thermodynamic properties of WN₂ with P6₃/mmc and P-6m2 phases are reported using the pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN₂ are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P6₃/mmc and P-6m2 phases in WN₂ are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasi-harmonic Debye model, the bulk modulus, relative volume, the coefficient of thermal expansion, and the Grüneisen parameter of WN₂ are also successfully obtained in the present work.

Original language	English
Pages (from-to)	14-19
Number of pages	6
Journal	Materials Chemistry and Physics
Volume	130
Issue number	1-2
DOIs	https://doi.org/10.1016/j.matchemphys.2011.07.056
State	Published - 17 Oct 2011
Externally published	Yes

Keywords

Ab initio calculations
Elastic properties
Nitrides
Thermodynamic properties

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10.1016/j.matchemphys.2011.07.056

Cite this

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title = "First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure",

abstract = "The first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasi-harmonic Debye model, the bulk modulus, relative volume, the coefficient of thermal expansion, and the Gr{\"u}neisen parameter of WN2 are also successfully obtained in the present work.",

keywords = "Ab initio calculations, Elastic properties, Nitrides, Thermodynamic properties",

author = "Li, \{Xiao Feng\} and Liu, \{Zhong Li\} and Ding, \{Chao Liang\} and Fu, \{Hong Zhi\} and Ji, \{Guang Fu\}",

year = "2011",

month = oct,

day = "17",

doi = "10.1016/j.matchemphys.2011.07.056",

language = "英语",

volume = "130",

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issn = "0254-0584",

publisher = "Elsevier B.V.",

number = "1-2",

}

TY - JOUR

T1 - First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure

AU - Li, Xiao Feng

AU - Liu, Zhong Li

AU - Ding, Chao Liang

AU - Fu, Hong Zhi

AU - Ji, Guang Fu

PY - 2011/10/17

Y1 - 2011/10/17

N2 - The first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasi-harmonic Debye model, the bulk modulus, relative volume, the coefficient of thermal expansion, and the Grüneisen parameter of WN2 are also successfully obtained in the present work.

AB - The first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasi-harmonic Debye model, the bulk modulus, relative volume, the coefficient of thermal expansion, and the Grüneisen parameter of WN2 are also successfully obtained in the present work.

KW - Ab initio calculations

KW - Elastic properties

KW - Nitrides

KW - Thermodynamic properties

UR - https://www.scopus.com/pages/publications/80052591447

U2 - 10.1016/j.matchemphys.2011.07.056

DO - 10.1016/j.matchemphys.2011.07.056

M3 - 文章

AN - SCOPUS:80052591447

SN - 0254-0584

VL - 130

SP - 14

EP - 19

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

IS - 1-2

ER -

First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure

Abstract

Keywords

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