Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure - 文章详情页

作者：

Sun, Fei (Sun, Fei.) | Zhang, Jianxin (Zhang, Jianxin.) | Mao, Shengcheng (Mao, Shengcheng.) (学者：毛圣成) | Han, Xiaodong (Han, Xiaodong.) (学者：韩晓东)

收录：

EI Scopus

摘要：

Using　hybrid　density　functional　theory,　we　investigated　the　structural,　electronic　and　elastic　properties　of　the　C14　NbCr2　Laves　phase　under　different　hydrostatic　pressures.　Our　results　for　the　structural　properties　are　consistent　with　calculated　and　experimental　results.　The　analysis　of　the　density　of　states　and　the　charge　difference　density　are　used　to　determine　the　underlying　structural　evolution　that　occurs　under　applied　pressure.　Hexagonal　NbCr2　is　mechanically　stable　according　to　the　elastic　stability　criteria　and　exhibits　low　ductility　according　to　the　B/G　ratio.　Moreover,　the　elastic　properties,　including　the　elastic　constants　and　elastic　moduli　are　studied　in　detail.　©　2013　Elsevier　Ltd.

关键词：

Binary alloys Calculations Chromium alloys Density functional theory Elasticity Electronic properties Hydraulics Hydrostatic pressure Niobium alloys Stability criteria Structural properties

作者机构：

[ 1 ] [Sun, Fei]Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China
[ 2 ] [Zhang, Jianxin]Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China
[ 3 ] [Mao, Shengcheng]Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124, China
[ 4 ] [Han, Xiaodong]Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124, China

通讯作者信息：

电子邮件地址：

jianxin@sdu.edu.cn

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