STRUCTURAL, ELASTIC AND MECHANICAL PROPERTIES OF TMN (TM = Ti, V, Cr): A DFT STUDY

被引：5
作者：
Jiao, Zhao-Yong [1 ]
Niu, Yi-Jun [1 ]
Ma, Shu-Hong [1 ]
Huang, Xiao-Fen [2 ]
机构：
[1] Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Henan, Peoples R China
[2] Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610068, Sichuan, Peoples R China
来源：
MODERN PHYSICS LETTERS B | 2013年 / 27卷 / 22期
关键词：
Mechanical properties; hardness; transition-metal nitrides; first-principles calculation; METAL NITRIDES; HIGH-PRESSURE; TRANSITION; COATINGS; 1ST-PRINCIPLES; FILMS;
D O I：
10.1142/S0217984913501583
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Mechanical properties and the effect of metallic bonding on the hardness of transition-metal nitrides (TiN, VN and CrN) compounds are studied using the first-principles calculation. Present results show that these transition-metal nitrides are mechanically stable and the VN and CrN are ductile, whereas TiN is predicted to be brittle. Moreover, it is found that the high hardness of TiN, VN and CrN exhibits a remarkable decrease with transition-metal changed from Ti to Cr, and the metallic d d interactions play important roles on determining the hardness of transition-metal nitrides.
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页数：8
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