First principles calculations of mechanical properties of cubic 5d transition metal monocarbides

被引：22
|
作者：
Yang, Jun [1 ,2 ]
Gao, Faming [1 ]
机构：
[1] Yanshan Univ, Hebei Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China
[2] Hebei Entry Exit Inspect & Quarantine Bur, Caofeidian Off, Tangshan 063200, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 17期
基金：
中国国家自然科学基金;
关键词：
Cubic monocarbides; Pressure; Incompressibility; Hardness; Elastic properties; HIGH-PRESSURE; ELECTRONIC-PROPERTIES; ELASTIC PROPERTIES; OSMIUM BORIDES; CARBIDES; NITRIDES; PHASE; HARDNESS; MON;
D O I：
10.1016/j.physb.2012.05.016
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic and elastic properties of cubic 5d transition metal monocarbides in rocksalt, cesium chloride, and zinc blende structures have been studied by first principles calculations. The calculations show that the incompressibility for ReC in cesium chloride structure is even higher than that of diamond under pressure (above 89 GPa). The transformation pressure from zinc blende structure to rocksalt structure takes place at about 47 GPa for PtC. HfC-NaCl, ReC-CsCl, and HfC-ZnS have the smallest metallicity, leading to higher hardness. A valence electron number of 8/cell may be a stable valence shell configuration for 5d transition metal monocarbides in rocksalt and zinc blende structures. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：3527 / 3534
页数：8
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