Atomic modelling of point defects in B2-RuAl

• Autorzy: Sot R. , Kurzydlowski K. J.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

Ab initio calculations based on density functional theory (DFT) and the pseudopotential method have been used to study B2-structured RuAl. The structural parameters, volume changes of single defects and pressure caused by the presence of point defects in B2-RuAl intermetallic compound were computed by the ab initio pseudopotential method with the plane-wave basis set and a generalized gradient approximation (GGA). The calculated structural parameters are in good agreement with available experimental data.

Słowa kluczowe

EN

ab initio calculations; density functional calculations

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 407--411
• Opis fizyczny: Bibliogr. 10 poz.

Twórcy

autor

Sot R.

• Warsaw University of Technology, Faculty of Materials Science and Engineering, Warsaw, Poland
• Warsaw University, Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw, Poland

autor

Kurzydlowski K. J.

• Warsaw University of Technology, Faculty of Materials Science and Engineering, Warsaw, Poland

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