First principles investigation on the structural, mechanical and electronic properties of OsC2

被引：15

作者：

Cai, Jun ^{[1
]}

Zhao, Erjun ^{[2
]}

Wu, Zhijian ^{[2
]}

机构：

[1] N China Elect Power Univ, Sch Nucl Sci & Engn, Beijing 102206, Peoples R China

[2] Chinese Acad Sci, State Key Lab Rare Earth Resource Utilizat, Changchun Inst Appl Chem, Changchun 130022, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 46卷 / 04期

基金：

中国国家自然科学基金;

关键词：

First principles; OsC2; Structural stability; Mechanical properties; DESIGN;

D O I：

10.1016/j.commatsci.2009.05.024

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, mechanical and electronic properties Of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, 002) and Pnnm (No. 58, OsN2); tetragonal P4(2)/mnm (No. 136, OsO2) and 14/mmm (No. 139, CaC2); cubic Fm-3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1098 / 1101

页数：4

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