Novel high-pressure phases of AlN: A first-principles study

被引：30

作者：

Liu, Chao ^{[1
]}

Hu, Meng ^{[1
]}

Luo, Kun ^{[1
]}

Cui, Lin ^{[1
]}

Yu, Dongli ^{[1
]}

Zhao, Zhisheng ^{[1
]}

He, Julong ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 117卷

基金：

美国国家科学基金会;

关键词：

Aluminium nitride; High pressure; Phase transition; Hardness; ROCK-SALT PHASE; ALUMINUM NITRIDE; STRUCTURAL TRANSITIONS; THERMAL-CONDUCTIVITY; ELASTIC PROPERTIES; METASTABLE PHASES; CRYSTAL-STRUCTURE; AB-INITIO; III-V; AIN;

D O I：

10.1016/j.commatsci.2016.02.031

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Four novel AlN phases with low density and high hardness are predicted by using a evolutionary methodology on structural search. All four phases are thermodynamically more favourable than the rock salt structure of AlN at ambient pressure and will be transformed to rock salt AlN at certain pressure. All these phases are mechanically and dynamically stable by checking the independent elastic constants and phonon dispersion spectra. The calculated mechanical properties reveal that the proposed AlN phases are hard, and the Vickers hardness of the AlN phases ranges from 13.2 GPa to 15.2 GPa. The calculated band structures of the novel AlN phases reveal that these AlN phases possess semiconductive properties with wide direct band gaps at G points, and the gaps range from 3.627 eV to 3.927 eV. (C) 2016 Published by Elsevier B.V.

引用

页码：496 / 501

页数：6

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