. "41"^^ . . "2004-10-27+02:00"^^ . . "calculations of electronic structure from the first principles" . . . . . . " phase stability" . "crastal defects" . "structure and mechanical properties of intermetallics" . . . . "structure and mechanical properties of intermetallics;crastal defects; phase stability;calculations of electronic structure from the first principles;theoretical strangth of metals and intermetallics;calculations of phase diagrams."@en . "IAA1010817" . . "0"^^ . . . . "Stability of various atomic configurations that may form crystal or interface structures periodic in three or two dimensions will be addressed. Lattice configurations produced by large homogeneous deformations or by alternating motion of parallel atomic planes, which transform the initial groundstate structure into new higher-energy structures with different symmetries, will be studied. Two methods of cohesive energy calculations, one based on semiempirical many-body potentials and the other one of ab-initio first-principles type will be applied. Both pure metals and selected ordered intermetallic alloys will be considered. The investigations will constitute the basis for a careful stability analysis of various extended defects, namely, of planar interfaces in metallic materials. Undertaken approach will lead to a better understanding of the impact the metastable structures have on the properties of materials."@en . "Stability of crystal structures and lattice defects in intermetallics"@en . "2"^^ . "http://www.isvav.cz/projectDetail.do?rowId=IAA1010817"^^ . "Projekt je zam\u011B\u0159en na stabilitu r\u016Fzn\u00FDch atom\u00E1rn\u00EDch konfigurac\u00ED, tvo\u0159\u00EDc\u00EDch struktury krystal\u016F nebo plo\u0161n\u00FDch rozhran\u00ED, period. ve t\u0159ech nebo dvou dimenz\u00EDch. Budou studov\u00E1ny konfigurace m\u0159\u00ED\u017Eek, kter\u00E9 vznikaj\u00ED velk\u00FDmi homogenn\u00EDmi deformacemi nebo st\u0159\u00EDdav\u00FDmi pohyby paral. atomov\u00FDch rovin a transformuj\u00ED strukturu ze z\u00E1kladn\u00EDho energ. stavu do struktury s vy\u0161\u0161\u00ED energi\u00ED a jinou symetri\u00ED. Pou\u017Eijeme dvou metod pro v\u00FDpo\u010Dty kohezn\u00ED energie, jednu zalo\u017Eenou na semiemp. mnoha\u010D\u00E1sticov\u00FDch potenci\u00E1lech a druhou vych\u00E1zej\u00EDc\u00ED z ab-initio teori\u00ED zalo\u017E. na prvotn\u00EDch principech. Budou uva\u017Eov\u00E1ny jak \u010Dist\u00E9 kovy, tak i vybran\u00E9 uspo\u0159\u00E1dan\u00E9 intermetalick\u00E9 slitiny. Proveden\u00E9 v\u00FDpo\u010Dty budou tvo\u0159it z\u00E1klad stabilitn\u00ED anal\u00FDzy r\u016Fzn\u00FDch rozlehl\u00FDch poruch, hlavn\u011B plo\u0161n\u00FDch rozhran\u00ED vkovov\u00FDch materi\u00E1lech. Zvolen\u00FD p\u0159\u00EDstup povede k hlub\u0161\u00EDmu porozum\u011Bn\u00ED vlivu metastabiln\u00EDch struktur na vlastnosti materi\u00E1l\u016F. Exp. pr\u00E1ce budou soust\u0159ed\u011Bny na charakterizaci martenzit. transformac\u00ED v NiAl, TiAl a dal\u0161\u00EDch modelov\u00FDch syst\u00E9mech." . . "theoretical strangth of metals and intermetallics" . "Byly vy\u0161et\u0159ov\u00E1ny zm\u011Bny celkov\u00E9 energie pod\u00E9l transforma\u010Dn\u00EDch drah a teoretick\u00E1 pevnost materi\u00E1l\u016F pomoc\u00ED ab initio metod. Na mechanick\u00E9 vlastnosti m\u00E1 podstatn\u00FD vliv studovan\u00E1 interakce mezi disloka\u010Dn\u00EDmi komponentami a dodate\u010Dn\u00E1 nap\u011Bt\u00ED na rozhran\u00EDch."@cs . "0"^^ . "Stabilita krystalov\u00FDch struktur a m\u0159\u00ED\u017Ekov\u00FDch poruch v intermetalik\u00E1ch" . . "41"^^ .