Structural, elastic and anisotropic properties of CuZr from first-principles calculations

被引：8

作者：

Yi, Guohui ^{[1
]}

Zhang, Xinyu ^{[1
]}

Ning, Jinliang ^{[1
]}

Qin, Jiaqian ^{[2
]}

Sun, Xiaowei ^{[3
]}

Jing, Qin ^{[1
]}

Ma, Mingzhen ^{[1
]}

Liu, Riping ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Chulalongkorn Univ, Met & Mat Sci Res Inst, Bangkok 10330, Thailand

[3] Hebei Vocat & Tech Coll Bldg Mat, Qinhuangdao 066004, Peoples R China

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2018年 / 203卷

基金：

美国国家科学基金会;

关键词：

Phase transitions; Crystal structure; Intermetallic compounds; Elastic properties; Computer modeling and simulation; ELECTRONIC-PROPERTIES; THERMAL-CONDUCTIVITY; PHASE; TEMPERATURE; MARTENSITE; DEPENDENCE; PRESSURE; ZR;

D O I：

10.1016/j.matchemphys.2017.10.002

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A systematic investigation on the structural, elastic and anisotropic properties of B19' martensite CuZr is conducted using first principles calculations based on density-functional theory. Through geometry optimization, we observed an obvious structure change featuring a variation of the monoclinic angle beta which shifts B19' CuZr to a B33 type. In addition, the independent elastic constants of CuZr are determined by the stress-strain method, further enabling predictions of their Cauchy pressure, mechanical stability, anisotropic factor and Debye temperatures. Their anisotropic characters of linear compressibility, Young's modulus and shear modulus are analyzed in details by constructing three-dimensional models. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：166 / 172

页数：7

共 36 条

[1]

[Anonymous], 1981, PHYS REV B, V24, P845

[2]

[Anonymous], 1992, MAT SCI TECH LOND, V8, P345

[3]

Biffi Carlo Alberto, 2014, J MATER ENG PERFORM, V23, P2014

[4] On the stability of crystal lattices. I [J].

Born, M .

PROCEEDINGS OF THE CAMBRIDGE PHILOSOPHICAL SOCIETY, 1940, 36 :160-172

[5] First-principles study of structural, electronic and elastic properties of single crystal CuZr [J].

Cui, Shouxin ;

Xiao, Xiaoguang ;

Hua, Haiquan ;

Lv, Zengtao ;

Zhang, Guiqing ;

Gong, Zizheng .

PHYSICA B-CONDENSED MATTER, 2011, 406 (18) :3389-3391

[6] Study of the reversible intermetallic phase: B2-type CuZr [J].

Cui, X. ;

Zu, F. Q. ;

Wang, Z. Z. ;

Huang, Z. Y. ;

Li, X. Y. ;

Wang, L. F. .

INTERMETALLICS, 2013, 36 :21-24

[7] Anisotropic elasticity, sound velocity and thermal conductivity of TiO2 polymorphs from first principles calculations [J].

Ding, Yingchun ;

Xiao, Bing .

COMPUTATIONAL MATERIALS SCIENCE, 2014, 82 :202-218

[8] Anisotropy in elasticity and thermal conductivity of monazite-type REPO4 (RE = La, Ce, Nd, Sm, Eu and Gd) from first-principles calculations [J].

Feng, J. ;

Xiao, B. ;

Zhou, R. ;

Pan, W. .

ACTA MATERIALIA, 2013, 61 (19) :7364-7383

[9] Phase stability during martensitic transformation in ZrCu intermetallics: crystal and electronic structure aspects [J].

Firstov, G. S. ;

Timoshevskii, A. N. ;

Koval, Yu. N. ;

Kalkuta, S. ;

Van Humbeeck, J. .

ESOMAT 2009 - 8TH EUROPEAN SYMPOSIUM ON MARTENSITIC TRANSFORMATIONS, 2009,

[10] Orientation dependence of elastic constants and electronic properties of rhenium nitrides first-principle calculations [J].

Fu, Hongzhi ;

Chen, Xiangkui ;

Fu, Juan ;

Ma, Yanming .

JOURNAL OF MATERIALS SCIENCE, 2013, 48 (12) :4284-4296

← 1 2 3 4 →