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

Robert Sot ^1,2, Krzysztof J. Kurzydlowski ¹

1. Warsaw University of Technology, Faculty of Materials Science and Engineering (InMat), Wołoska 141, Warszawa 02-507, Poland
2. Warsaw University, Interdisciplinary Centre for Matematical and Computational Modeling (ICM UW), Pawinskiego 5,building D,floor 5, Warszawa 02-106, Poland

Abstract

The structural parameters and the elastic stiffness coefficients of Ni₃Al and TiAl under pressures are 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 characteristic for both Ni₃Al and TiAl as these materaly are frequently subjected to varying pressure during their processing. The bulk moduls is also calculated. Stress-strain relations are used to obtain the elastic constants. For zero-pressure lattice constants, binding energy are calculated. The results are in good agreement with available experimental data.

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

Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Robert Sot See On-line Journal of E-MRS Fall Meeting 2004 Submitted: 2004-04-27 12:42 Revised: 2009-06-08 12:55

Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Robert Sot
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-27 12:42 Revised: 2009-06-08 12:55