7 大晶系的力学稳定性判据及其应用：以 SiO2 为例

Juan Gao; Qijun Liu; Chenglu Jiang; Daihe Fan; Miao Zhang; Fusheng Liu; Bin Tang

doi:10.11858/gywlxb.20220575

7 大晶系的力学稳定性判据及其应用：以 SiO₂ 为例

Translated title of the contribution: Criteria of Mechanical Stability of Seven Crystal Systems and Its Application: Taking Silica as an Example

Juan Gao
, Qijun Liu
, Chenglu Jiang
, Daihe Fan
, Miao Zhang
, Fusheng Liu
, Bin Tang

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

20 Scopus citations

Abstract

According to the positive definiteness of the quadratic type, and based on the mechanical stability criteria derived by Mouhat and Coudert, the mechanical stability criteria of monoclinic and triclinic crystal systems are supplemented. The mechanical stability criteria of the seven crystal systems are given. Based on the density functional theory of the first principle method, the elastic constants of nine kinds of SiO₂ belonging to different crystal systems are calculated. Combined with the mechanical stability criteria, the stabilities of SiO₂ in different space groups, including cubic P2₁3, hexagonal P6₃/mmc, trigonal P3₁21 and R3, tetragonal P4₁2₁2 and I4, orthorhombic Pbcn, monoclinic P2₁/c, and triclinic P1̄, are determined. The calculated results show that the nine types of SiO₂ are all mechanically stable at 0 GPa.

Translated title of the contribution	Criteria of Mechanical Stability of Seven Crystal Systems and Its Application: Taking Silica as an Example
Original language	Chinese (Traditional)
Article number	051101
Journal	Gaoya Wuli Xuebao/Chinese Journal of High Pressure Physics
Volume	36
Issue number	5
DOIs	https://doi.org/10.11858/gywlxb.20220575
State	Published - Oct 2022
Externally published	Yes

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title = "7 大晶系的力学稳定性判据及其应用：以 SiO2 为例",

abstract = "According to the positive definiteness of the quadratic type, and based on the mechanical stability criteria derived by Mouhat and Coudert, the mechanical stability criteria of monoclinic and triclinic crystal systems are supplemented. The mechanical stability criteria of the seven crystal systems are given. Based on the density functional theory of the first principle method, the elastic constants of nine kinds of SiO2 belonging to different crystal systems are calculated. Combined with the mechanical stability criteria, the stabilities of SiO2 in different space groups, including cubic P213, hexagonal P63/mmc, trigonal P3121 and R3, tetragonal P41212 and I4, orthorhombic Pbcn, monoclinic P21/c, and triclinic P{\=1}, are determined. The calculated results show that the nine types of SiO2 are all mechanically stable at 0 GPa.",

keywords = "SiO, elastic constants, mechanical stability criterion, seven kinds of crystal systems",

author = "Juan Gao and Qijun Liu and Chenglu Jiang and Daihe Fan and Miao Zhang and Fusheng Liu and Bin Tang",

year = "2022",

month = oct,

doi = "10.11858/gywlxb.20220575",

language = "繁体中文",

volume = "36",

journal = "Gaoya Wuli Xuebao/Chinese Journal of High Pressure Physics",

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TY - JOUR

T1 - 7 大晶系的力学稳定性判据及其应用：以 SiO2 为例

AU - Gao, Juan

AU - Liu, Qijun

AU - Jiang, Chenglu

AU - Fan, Daihe

AU - Zhang, Miao

AU - Liu, Fusheng

AU - Tang, Bin

PY - 2022/10

Y1 - 2022/10

N2 - According to the positive definiteness of the quadratic type, and based on the mechanical stability criteria derived by Mouhat and Coudert, the mechanical stability criteria of monoclinic and triclinic crystal systems are supplemented. The mechanical stability criteria of the seven crystal systems are given. Based on the density functional theory of the first principle method, the elastic constants of nine kinds of SiO2 belonging to different crystal systems are calculated. Combined with the mechanical stability criteria, the stabilities of SiO2 in different space groups, including cubic P213, hexagonal P63/mmc, trigonal P3121 and R3, tetragonal P41212 and I4, orthorhombic Pbcn, monoclinic P21/c, and triclinic P1̄, are determined. The calculated results show that the nine types of SiO2 are all mechanically stable at 0 GPa.

AB - According to the positive definiteness of the quadratic type, and based on the mechanical stability criteria derived by Mouhat and Coudert, the mechanical stability criteria of monoclinic and triclinic crystal systems are supplemented. The mechanical stability criteria of the seven crystal systems are given. Based on the density functional theory of the first principle method, the elastic constants of nine kinds of SiO2 belonging to different crystal systems are calculated. Combined with the mechanical stability criteria, the stabilities of SiO2 in different space groups, including cubic P213, hexagonal P63/mmc, trigonal P3121 and R3, tetragonal P41212 and I4, orthorhombic Pbcn, monoclinic P21/c, and triclinic P1̄, are determined. The calculated results show that the nine types of SiO2 are all mechanically stable at 0 GPa.

KW - SiO

KW - elastic constants

KW - mechanical stability criterion

KW - seven kinds of crystal systems

UR - https://www.scopus.com/pages/publications/85152893435

U2 - 10.11858/gywlxb.20220575

DO - 10.11858/gywlxb.20220575

M3 - 文章

AN - SCOPUS:85152893435

SN - 1000-5773

VL - 36

JO - Gaoya Wuli Xuebao/Chinese Journal of High Pressure Physics

JF - Gaoya Wuli Xuebao/Chinese Journal of High Pressure Physics

IS - 5

M1 - 051101

ER -

7 大晶系的力学稳定性判据及其应用：以 SiO₂ 为例

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