Computational Study of Mechanical and Electronic Properties of Transition Metal Carbides TixM1-xC with M = Nb, V and Zr

被引：7
作者：
Benhamida, M. [1 ]
Baadji, N. [2 ]
Bouamama, Kh [3 ]
机构：
[1] Mohamed Boudiaf Univ, Fac Technol, Msila 28000, Algeria
[2] Mohamed Boudiaf Univ, Phys Dept, Msila 28000, Algeria
[3] Ferhat Abbas Univ, Phys Dept, LOC, Setif 19000, Algeria
来源：
JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS | 2019年 / 14卷 / 05期
关键词：
Carbide Transition Metal; DFT; Mechanical Properties; VCA; ELASTIC PROPERTIES; 1ST-PRINCIPLES; CERAMICS; NITRIDES;
D O I：
10.1166/jno.2019.2546
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The mechanical properties of transition metal carbides TixM1-xC (0 <= x <= 1) alloys, with TM = Nb, V and Zr were carried out using a first-principles pseudopotential calculcalculation. The Ti substitution by a transition metal TM is assumed to completely random so we can use the virtual crystal approximation (VGA) for the disordered alloys. These calculation shows that the mechanical properties are largely affected by the alloying due to the interplay between ionic and covalent bonding of TM-C. The TiNbC and TiVC show an increase of the hardness with increasing x, while for TiZrC a decrease is observed. The variation of elastic constants is correlated to the electronic structure and the nature of bonding for TMC.
引用
收藏
页码：622 / 625
页数：4
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