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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
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.
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