First-principles calculation of structure and mechanical property of IrY

被引：0

作者：

Tao, Shufen ^{[1
]}

Pan, Yong ^{[2
]}

Chen, Jingchao ^{[3
,4
]}

机构：

[1] Qujing Normal Univ, Dept Phys & Elect Engn, Key Lab Adv Funct Mat & Low Dimens Mat Yunnan Pr, Qunjing 65500, Yunnan, Peoples R China

[2] State Key Lab Adv Technol Comprehens Utilizat Pl, Kunming 650106, PR, Peoples R China

[3] Kunming Univ Sci & technol Kunming, Key Lab Adv Mat Rare & Precious & Nonferrous Met, Educ Minist China, Kunming 650093, Peoples R China

[4] Kunming Univ Sci & technol Kunming, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Peoples R China

来源：

INTERNATIONAL CONFERENCE ON ADVANCES IN COMPUTATIONAL MODELING AND SIMULATION | 2012年 / 31卷

关键词：

IrY alloy; First-principles; elastic Click here and insert your abstract text; TRANSITION;

D O I：

10.1016/j.proeng.2012.01.1083

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

The structure, mechanical property and electronic structure of IrY alloy are investigated using the first-principles. The calculated equilibrium lattice parameter of the IrY is in good agreement with the experimental value. The calculated cohesive energy and enthalpies of formation is negative value, implies that the structure is stable at ground state. The electronic structure show that hybridization exist between Ir(5d(7)6s(2)) state and Y(4s(2)4p(6)4d(1)5s(2)) state and the form metallic Ir-Y bonds along the d-d direction. The calculated elastic modulus of IrY alloy represents high bulk modulus and shear modulus. However, this values of G/B (0.446) is close to brittleness-to-ductile (0.500), indicate that the IrY alloy exhibit brittleness behavior compare with the other Ir-Y alloys. (C) 2011 Published by Elsevier Ltd. Selection and/or peer-review under responsibility of Kunming University of Science and Technology

引用

页码：665 / 670

页数：6

共 50 条

[21] First-principles study of mechanical property and electronic structure of quenching and aging U-Ti alloy
Qi, Jianbo
Guo, Hong
Wu, Guangxin
Zhang, Jieyu
Chou, Kuochih
PROCEEDINGS OF THE 21ST INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING - 2013, VOL 2, 2014,
[22] First-principles calculation of transport coefficients
Alfè, D
Gillan, MJ
PHYSICAL REVIEW LETTERS, 1998, 81 (23) : 5161 - 5164
[23] The first-principles calculation of molecular conduction
Hao Chen
Frontiers of Physics in China, 2009, 4 : 327 - 336
[24] Redox potential by first-principles calculation
Yamamoto, M
ELECTROCHEMISTRY, 2004, 72 (01) : 54 - 58
[25] First-principles theory and calculation of flexoelectricity
Hong, Jiawang
Vanderbilt, David
PHYSICAL REVIEW B, 2013, 88 (17)
[26] First-principles Calculation of Silicon Nanowire
Lu, Pengxian
Wang, Xuemei
ADVANCED MATERIAL ENGINEERING (AME 2015), 2016, : 3 - 13
[27] First-principles Calculation of α/ω Interface in Titanium
Zhu Lvqi
Wan Weifeng
Jiang Yong
Liu Huiqun
Yi Danqing
RARE METAL MATERIALS AND ENGINEERING, 2018, 47 (10) : 3058 - 3062
[28] The first-principles calculation of molecular conduction
Chen, Hao
FRONTIERS OF PHYSICS IN CHINA, 2009, 4 (03): : 327 - 336
[29] Structure and mechanical properties of osmium carbide: First-principles calculations
Guo, Xiaoju
Xu, Bo
He, Julong
Yu, Dongli
Liu, Zhongyuan
Tian, Yongjun
APPLIED PHYSICS LETTERS, 2008, 93 (04)
[30] Structure and mechanical stability of molybdenum nitrides: A first-principles study
Kanoun, M. B.
Goumri-Said, S.
Jaouen, M.
PHYSICAL REVIEW B, 2007, 76 (13):

← 1 2 3 4 5 →