A comparative ab initio study of the 'ideal' strength of single crystal α- and β-Si3N4

被引：69

作者：

Ogata, S

Hirosaki, N

Kocer, C

Shibutani, Y

机构：

[1] Natl Inst Mat Sci, Adv Mat Lab, Tsukuba, Ibaraki 3050044, Japan

[2] Osaka Univ, Grad Sch, Dept Mech & Syst Engn, Suita, Osaka 5650871, Japan

[3] Osaka Univ, Grad Sch, Handai Frontier Res Ctr, Suita, Osaka 5650871, Japan

来源：

ACTA MATERIALIA | 2004年 / 52卷 / 01期

关键词：

stess-strain data; orthorhombic structure; pseudopotential; polymorphs; silicon nitride;

D O I：

10.1016/j.actamat.2003.09.008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this study, the ideal tensile and shear strengths of single crystal alpha- and beta-Si3N4 were calculated using an ab initio density functional technique. The stress-strain curve of the silicon nitride polymorph was calculated from simulations of predefined strain deformation in various directions. In particular, the ideal strength calculated for an applied tensile gamma(11) strain, in the [1 0 0] plane, was estimated to be similar to51 and 57 GPa, for alpha- and beta-Si3N4, respectively. Using a reported empirical method an estimate was also made of the Vickers indentation hardness of the alpha- and beta-Si3N4 single crystals, similar to23.0 and 20.4 GPa, respectively. Moreover, a hardness estimate has been reported for Si3N4 in the literature: similar to21.0 GPa. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：233 / 238

页数：6

共 29 条

[1] Relative stability of P63/m and P63 structures of β-Si3N4 [J].