Influence of vacancy on structural and elastic properties of NbSi2 from first-principles calculations

被引：85

作者：

Pan, Yong ^{[1
]}

Zhang, Jin ^{[1
]}

Jin, Chao ^{[1
]}

Chen, Xiaoyang ^{[1
]}

机构：

[1] Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Peoples R China

来源：

MATERIALS & DESIGN | 2016年 / 108卷

基金：

中国国家自然科学基金;

关键词：

Niobium-based silicides; Vacancy; Elastic properties; First-principles calculations; IN-SITU COMPOSITES; MECHANICAL-PROPERTIES; THERMODYNAMIC PROPERTIES; AB-INITIO; FRACTURE-TOUGHNESS; SINGLE-CRYSTALS; DUPLEX CRYSTALS; BINARY-SYSTEM; MICROSTRUCTURE; ALLOY;

D O I：

10.1016/j.matdes.2016.06.085

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials. By means of first-principles calculations, in this paper, we systematically investigated the effect of vacancy on the elastic properties and brittle-or-ductile behavior of NbSi2. Nb vacancy and Si vacancy in NbSi2 are considered in detail. Vacancy formation energy, phonon dispersion, elastic properties and electronic structure are calculated. The correlation between vacancy concentration and elastic properties is explored. It is found that Si vacancy is a dynamic stability in NbSi2. Although these vacancies weaken the volume and shear deformation resistances, they result in brittle-to-ductile transition for NbSi2 due to the disappearance of the Nb-Si bond in shear plane. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：13 / 18

页数：6

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