Physical properties of hexagonal WN2 under pressure

Xiao Feng Li; Hong Cun Zhai; Hong Zhi Fu; Zhong Li Liu; Guang Fu Ji

doi:10.1088/1674-1056/20/9/093101

Physical properties of hexagonal WN₂ under pressure

Xiao Feng Li^*
, Hong Cun Zhai
, Hong Zhi Fu
, Zhong Li Liu
, Guang Fu Ji

^*Corresponding author for this work

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

7 Scopus citations

Abstract

A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN₂ with P63/mmc and P-6m2 phases are reported using the pseudo potential 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 quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN₂ are also successfully obtained.

Original language	English
Article number	093101
Journal	Chinese Physics B
Volume	20
Issue number	9
DOIs	https://doi.org/10.1088/1674-1056/20/9/093101
State	Published - Sep 2011
Externally published	Yes

Keywords

density functional theory
elasticity
nitrides
thermodynamic properties

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10.1088/1674-1056/20/9/093101

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title = "Physical properties of hexagonal WN2 under pressure",

abstract = "A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential 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 quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.",

keywords = "density functional theory, elasticity, nitrides, thermodynamic properties",

author = "Li, \{Xiao Feng\} and Zhai, \{Hong Cun\} and Fu, \{Hong Zhi\} and Liu, \{Zhong Li\} and Ji, \{Guang Fu\}",

year = "2011",

month = sep,

doi = "10.1088/1674-1056/20/9/093101",

language = "英语",

volume = "20",

journal = "Chinese Physics B",

issn = "1674-1056",

publisher = "Institute of Physics",

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TY - JOUR

T1 - Physical properties of hexagonal WN2 under pressure

AU - Li, Xiao Feng

AU - Zhai, Hong Cun

AU - Fu, Hong Zhi

AU - Liu, Zhong Li

AU - Ji, Guang Fu

PY - 2011/9

Y1 - 2011/9

N2 - A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential 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 quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.

AB - A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential 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 quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.

KW - density functional theory

KW - elasticity

KW - nitrides

KW - thermodynamic properties

UR - https://www.scopus.com/pages/publications/80053117592

U2 - 10.1088/1674-1056/20/9/093101

DO - 10.1088/1674-1056/20/9/093101

M3 - 文章

AN - SCOPUS:80053117592

SN - 1674-1056

VL - 20

JO - Chinese Physics B

JF - Chinese Physics B

IS - 9

M1 - 093101

ER -

Physical properties of hexagonal WN₂ under pressure

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