Ab initio calculations of elastic properties of Ni3Al and TiAl under pressure

被引：0
|
作者：
Sot, R
Kurzydlowski, KJ
机构：
[1] Warsaw Univ Technol, Fac Mat Sci & Engn, PL-02507 Warsaw, Poland
[2] Warsaw Univ, Interdisciplinary Ctr Math & Computat Modelling, ICM, PL-02106 Warsaw, Poland
来源：
MATERIALS SCIENCE-POLAND | 2005年 / 23卷 / 03期
关键词：
ab initio calculations; density functional calculations;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural parameters and the elastic stiffness coeffcients of Ni3Al and TiAl under a pressure P were computed by the ab initio pseudopotential method with the plane-wave basis set and the generalized gradient approximtion (GGA). The pressure dependence of the elastic constants is an important characteristics for both Ni3Al and TiAl as these materials are frequently subject to varying pressures during processing. The bulk modulus was also calculated. Stress-strain relationships were used to obtain the elastic constants. The results are in good agreement with the available experimental data.
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收藏
页码：587 / 590
页数：4
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