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Atomic-scale Ab-initio computations of the B2-RuAl

Robert Sot 1,2Krzysztof 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


First Principles calculations based on Density Functional Theory (DFT) and the pseudopotential method have been used to study B2-structured RuAl. Formation and energies of points defects in RuAl intermetallic compound are computed by the ab initio pseudopotential method with the plane-wave basis set and the generalized gradient approximation (GGA). The bulk moduls is also calculated and the deformation under applied pressure. The results are in good agreement with available experimental data.


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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 12:28
Revised:   2009-06-08 12:55