Thermodynamic Properties of AlNi Intermetallics under High Pressure

被引：0

作者：

Wang, Haiyan ^{[1
]}

Xu, Dongxia ^{[1
]}

Yu, Jinbang ^{[1
]}

Li, Xusheng ^{[1
]}

Hu, Qianku ^{[1
]}

机构：

[1] Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454010, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE, PTS 1-3 | 2011年 / 268-270卷

关键词：

first-principles calculations; AlNi; crystal structure; thermodynamic properties; ENTHALPIES;

D O I：

10.4028/www.scientific.net/AMR.268-270.275

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The thermodynamic properties of AlNi are investigated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated lattice parameter and bulk modulus are in excellent agreement with the experimental and other calculated results. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V-0 on pressure P, cell volume V on temperature T, linear thermal expansion alpha and specific heat C-V on temperature and pressure are successfully obtained.

引用

页码：275 / 279

页数：5

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