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

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