Tytuł artykułu
Autorzy
Wybrane pełne teksty z tego czasopisma
Identyfikatory
Warianty tytułu
Konferencja
E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
Języki publikacji
Abstrakty
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
Wydawca
Czasopismo
Rocznik
Tom
Strony
407--411
Opis fizyczny
Bibliogr. 10 poz.
Twórcy
autor
- Warsaw University of Technology, Faculty of Materials Science and Engineering, Warsaw, Poland
- Warsaw University, Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw, Poland
autor
- Warsaw University of Technology, Faculty of Materials Science and Engineering, Warsaw, Poland
Bibliografia
- [1] KOHN W., SHAM L.J., Phys. Rev. 140 (1965), A1133.
- [2] WOLFF I.M., JOM, 49 (1997), 34.
- [3] SEGALL M.D., LINDAN P.L.D., PROBERT M.J., PICKARD C.J., HASNIP P.J., CLARK S.J., PAYNE M.C., J. Phys. Cond. Matt., 14 (2002), 2717.
- [4] KRESSE G., FURTHMÜLLER J., Comput. Mat. Sci., 6 (1996), 15.
- [5] KRESSE G., FURTHMÜLLER J., Phys. Rev. B, 54 (1996), 11169.
- [6] MANH D.N., PETTIFOR D.G., Intermetallics, 7 (1997), 1095.
- [7] VILLARS P., CALVERT L.D., Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, American Society for Metals, Metals Park,1986.
- [8] JUNG W.G., KLEPPA O.J., Metall. Trans. B, 23 (1992), 53.
- [9] HACKENBRACHT D., KUBLER J., J. Phys. F, 10 (1980), 427.
- [10] PARLINSKI K., JOCHYM P.T., KOZUBSKI R., ORAMUS P., Intermetallics, 11 (2003), 157.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BPW7-0002-0036