About: Stability of crystal structures and lattice defects in intermetallics

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rdfs:seeAlso	http://www.isvav.cz/projectDetail.do?rowId=IAA1010817
Description	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) Projekt je zaměřen na stabilitu různých atomárních konfigurací, tvořících struktury krystalů nebo plošných rozhraní, period. ve třech nebo dvou dimenzích. Budou studovány konfigurace mřížek, které vznikají velkými homogenními deformacemi nebo střídavými pohyby paral. atomových rovin a transformují strukturu ze základního energ. stavu do struktury s vyšší energií a jinou symetrií. Použijeme dvou metod pro výpočty kohezní energie, jednu založenou na semiemp. mnohačásticových potenciálech a druhou vycházející z ab-initio teorií založ. na prvotních principech. Budou uvažovány jak čisté kovy, tak i vybrané uspořádané intermetalické slitiny. Provedené výpočty budou tvořit základ stabilitní analýzy různých rozlehlých poruch, hlavně plošných rozhraní vkovových materiálech. Zvolený přístup povede k hlubšímu porozumění vlivu metastabilních struktur na vlastnosti materiálů. Exp. práce budou soustředěny na charakterizaci martenzit. transformací v NiAl, TiAl a dalších modelových systémech.
Title	Stability of crystal structures and lattice defects in intermetallics (en) Stabilita krystalových struktur a mřížkových poruch v intermetalikách
skos:notation	IAA1010817
http://linked.open...avai/cep/aktivita	Grants of distinctly investigative character focused on the sphere of research pursued at present particularly in the Academy of Sciences of the Czech Republic
http://linked.open...kovaStatniPodpora	http://linked.opendata.cz/resource/domain/vavai/projekt/IAA1010817/celkovaStatniPodpora
http://linked.open...ep/celkoveNaklady	http://linked.opendata.cz/resource/domain/vavai/projekt/IAA1010817/celkoveNaklady
http://linked.open...datumDodatniDoRIV	2004-10-27 (xsd:date)
http://linked.open...i/cep/druhSouteze	VS - Veřejná soutěž ve výzkumu a vývoji
http://linked.open...ep/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open.../cep/fazeProjektu	1068877
http://linked.open...ai/cep/hlavniObor	BM - Fyzika pevných látek a magnetismus
http://linked.open...hodnoceniProjektu	V - Vynikající výsledky (s mezinárodním významem apod.). Zároveň byly splněny cíle a předpokládané výsledky uvedené ve smlouvě / rozhodnutí o poskytnutí podpory.
http://linked.open.../cep/klicovaSlova	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)
http://linked.open...ep/partnetrHlavni	Fyzikální ústav AV ČR, v.v.i.
http://linked.open...inujicichPrijemcu	0 (xsd:int)
http://linked.open...cep/pocetPrijemcu	2 (xsd:int)
http://linked.open...ocetSpoluPrijemcu	0 (xsd:int)
http://linked.open.../pocetVysledkuRIV	41 (xsd:int)
http://linked.open...enychVysledkuVRIV	41 (xsd:int)
http://linked.open...iciPoslednihoRoku	2003
http://linked.open...atUdajeProjZameru	2003
http://linked.open...usZobrazovaneFaze	DUU
http://linked.open...ai/cep/typPojektu	P - Projekt výzkumu a vývoje financovaný ze státního rozpočtu
http://linked.open.../cep/vedlejsiObor	JG - Hutnictví, kovové materiály BJ - Termodynamika
http://linked.open...jektu+dodavatelem	Byly vyšetřovány změny celkové energie podél transformačních drah a teoretická pevnost materiálů pomocí ab initio metod. Na mechanické vlastnosti má podstatný vliv studovaná interakce mezi dislokačními komponentami a dodatečná napětí na rozhraních. (cs)
http://linked.open...tniCyklusProjektu	ZBBBKU
http://linked.open.../cep/klicoveSlovo	phase stability crastal defects theoretical strangth of metals and intermetallics calculations of electronic structure from the first principles structure and mechanical properties of intermetallics
is http://linked.open...vavai/riv/projekt of	Theoretical Strength, Magnetism and Stability of Metals and Intermetallics Quantum-mechanical calculations of electronic structure of solids and their applications in materials science. Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation. Ab initio study of iron magnetism along Bain's path: Applications to overlayers. Rol rasčetov elektronnoj struktury iz pervych principov v sovremennom materialovedenii, časť I The role of higher-symetry phases in anisotropy of theoretical tensile strength of metals and intermetallics. Intrinsic misfit dislocations on 120.mult. interface in TiAl. Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system Properties of interfaces at nanometric scale. Ab initio calculation of the ideal tensile strength in copper and nickel aluminide. Ab initio simulation of a tensile test in MoSi2 and WSi2 Ab initio calculations of theoretical tensile strength in metals and intermetalics Ab initio simulation of a tensile test in iron Ab initio analysis of energetics of sigma-phase formation in Cr-based systems. Ab initio simulation of three-axial deformation of perfect iron crystal. Application of ab initio electronic structure calculations to grain boundary structure. Ageing effects in a Cu-Al-Ni shape memory alloy. Properties of interfaces and plastic deformation in TiAl. Structure and magnetism of iron and iron overlayers from the first principles Nanoindentation and theoretical strength in metals and intermetallics. Applicaton of surface ab initio methods to studies of electronic structure and atomic configuration of interfaces in metallic material. Bond-order potentials for molybdenum and niobium: an assessment of their quality. Alomic-level description of material strength of .alfa.-Fe. A study of the applicability of many-body central force potentials in NiAl and TiAl. Interface dislocations in TiAl. Study of the mechanical behavior of BCC transition metals using bond-order potentials. Structural stability of higher-energy phases and its relation to the atomic configuration of extended defects: the example of Cu. Electronic structure and magnetic properties of iron by ab initio calculations: recent advances. Dislocation density in Ni 3 (Al, Hf). Interfaces in TiAl. Non-radial interaction forces between superpartials in B2 and L1 2 ordered alloys. Compatibility stresses in bicrystals of polysynthetically twined TiAl. Magnetism and phase stability of Ni3Al structures. Polarization of plastic deformation modes in polysynthetically twinned TiAl crystals. The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path Effect of ordering on grain boundary segregation. The effect of grain boundaries on plastic deformation of TiAl. The role of ab initio electronic structure calculations in contemporary materials science. Theoretical strength and onset of yielding in nanoindentation. Instability of higher-energy phases in simple and transition metals. Theoretical Calculations of Positron Annihilation Characteristics in Inorganic Solids - Recent Advances and Problems.
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