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

页码：622 / 625

页数：4

共 50 条

[31] Prediction of mechanical and thermo-physical properties of (Nb-Ti-V-Zr)C high entropy ceramics: A first principles study [J].

Huang, Zhihao ;

Li, Zifeng ;

Wang, Dawei ;

Shi, Yufeng ;

Yan, Mufu ;

Fu, Yudong .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 151

[32] First-principles studies of the electronic and elastic properties of metal nitrides XN (X = Sc, Ti, V, Cr, Zr, Nb) [J].

Brik, M. G. ;

Ma, C. -G. .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 51 (01) :380-388

[33] First Principles Study of Electronic Structure, Magnetic, and Mechanical Properties of Transition Metal Monoxides TMO(TM = Co and Ni) [J].

Cinthia, Arumainayagam Jemmy ;

Rajeswarapalanichamy, Ratnavelu ;

Iyakutti, Kombiah .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2015, 70 (10) :797-804

[34] Computational insights into the relation between elements? physical properties and mechanical properties of 3d, 4d, and 5d transition metal carbides via machine learning [J].

Fukuichi, Masayuki .

SOLID STATE COMMUNICATIONS, 2022, 354

[35] Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M = Tc, Re, Os, and Ir): First-principles calculations [J].

Wang, Yachun ;

Yao, Tiankai ;

Li, Hui ;

Lian, Jie ;

Li, Jihui ;

Li, Zhiping ;

Zhang, Jingwu ;

Gou, Huiyang .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 56 :116-121

[36] First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM = Ti, Zr and Hf) [J].

Li, Hui ;

Zhang, Litong ;

Zeng, Qingfeng ;

Ren, Haitao ;

Guan, Kang ;

Liu, Qiaomu ;

Cheng, Laifei .

SOLID STATE COMMUNICATIONS, 2011, 151 (01) :61-66

[37] First principles study on mechanical properties, thermal properties and hydrogen behavior of transition metal-doped V-Cr-M ternary alloys [J].

Li, Yan ;

Song, Xiaoqing ;

Wang, Yongxin ;

Zhang, Haipeng ;

Chen, Zheng .

MATERIALS TODAY COMMUNICATIONS, 2021, 28

[38] Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study [J].

Jiang, Diyou ;

Wu, Musheng ;

Liu, Desheng ;

Li, Fangfang ;

Chai, Minggang ;

Liu, Sanqiu .

METALS, 2019, 9 (09)

[39] First-principles study of hydrogen capture, solution and mechanical effects in transition metal tungsten alloy W-TM (V, Nb, Ta) [J].

Liang, Jia-Cheng ;

Li, Xiao-Wei ;

Wu, Jian-Chun ;

Wei, Zhi-Xian ;

Wang, Xue-Lin .

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2023, 27 :2588-2599

[40] Effect of the Transition Group Metals (M = Sc, Ti, V, Zr, and Cr) on Mechanical Properties of S-AlCuMg Phase: A First-Principles Study [J].

Fu, Yonghao ;

Yuan, Zhentao ;

Wang, Xiao ;

Li, Lu ;

Li, Zulai ;

Shan, Quan .

TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 2025, 78 (07)

← 1 2 3 4 5 →