The structural, elastic, electronic properties and Debye temperature of D022-Ni3V under pressure from first-principles

被引：111

作者：

Zhao, Yuhong ^{[1
]}

Qi, Lei ^{[1
]}

Jin, Yuchun ^{[1
]}

Wang, Kun ^{[1
]}

Tian, Jinzhong ^{[1
]}

Han, Peide ^{[2
]}

机构：

[1] North Univ China, Sch Mat Sci & Engn, Taiyuan 030051, Peoples R China

[2] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 647卷

基金：

中国国家自然科学基金;

关键词：

Ni3V; Elastic properties; Electronic structure; Debye temperature; AB-INITIO; THERMODYNAMIC PROPERTIES; THERMAL-PROPERTIES; PHASE-STABILITY; HARDNESS; EVOLUTION; ADDITIONS; CRYSTAL; ALLOYS; RU;

D O I：

10.1016/j.jallcom.2015.05.268

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations were performed to study the structural, elastic, electronic properties and Debye temperature of D0(22)-Ni3V under pressure. The obtained structural parameters are in accord with previous data. The calculated elastic constants manifest that Ni3V binary compound is mechanically stable. Using the Voigt-Reuss-Hill method, elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio y are calculated. And results indicate that pressure can improve the hardness of Ni3V compound. Moreover, the density of states as a function of pressure is analyzed, and Population analysis explain the improvement of hardness by pressure from the view of chemical bonds. The Debye temperature Theta(D) calculated from elastic constants goes up with the increasing pressure. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1104 / 1110

页数：7

共 50 条

[1] The structural, elastic, electronic properties and Debye temperature of D022-Ni3V under pressure from first-principles
20153201111254
Zhao, Yuhong (zyh388@sina.com), 1600, Elsevier Ltd (647):
[2] The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles
Zhao, Yuhong, 1600, Elsevier Ltd (621):
[3] The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles
Qi, Lei
Jin, Yuchun
Zhao, Yuhong
Yang, Xiaomin
Zhao, Hui
Han, Peide
JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 621 : 383 - 388
[4] First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure
Li, Pan
Zhang, Jianxin
Ma, Shiyu
Jin, Huixin
Zhang, Youjian
Zhang, Wenyang
PHILOSOPHICAL MAGAZINE, 2018, 98 (18) : 1641 - 1655
[5] Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations
Zhao, Chunyang
Wang, Xueye
Peng, Jiayun
RSC ADVANCES, 2016, 6 (81): : 78028 - 78035
[6] The structure, elastic, electronic properties and Debye temperature of M2AlC (M=V, Nb and Ta) under pressure from first-principles
Wang, Haizhou
Zhan, Yongzhong
Pang, Mingjun
COMPUTATIONAL MATERIALS SCIENCE, 2012, 54 : 16 - 22
[7] A first-principles study of the structural,electronic and elastic properties of solid nitromethane under pressure
CHANG Jing
ZHOU XiaoLin
ZHAO GuoPing
WANG Li
Science China(Physics,Mechanics & Astronomy), 2013, (10) : 1874 - 1881
[8] First-principles study of structural, electronic and elastic properties under pressure of calcium chalcogenides
Khachai, H.
Khenata, R.
Haddou, A.
Bouhemadou, A.
Boukortt, A.
Soudini, B.
Boukabrine, F.
Abid, H.
PROCEEDINGS OF THE JMSM 2008 CONFERENCE, 2009, 2 (03): : 921 - 925
[9] The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study
Rahman, Md. Afjalur
Rahaman, Md. Zahidur
Rahman, Md. Atikur
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2016, 30 (27):
[10] First-principles investigations on structural, electronic and elastic properties of BeSe under high pressure
Yu, Yang
Liu, Daijun
Chen, Jianjun
Ji, Junyi
Long, Jianping
SOLID STATE SCIENCES, 2014, 28 : 35 - 40

← 1 2 3 4 5 →