Srovnávací ab initio studie energií bodových defektů a atomových migračních profilů v L12 uspořádaných intermetalických slitinách Ni3Al, Ni3Ga, Pt3Ga, Pt3In

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F05%3A00023627" target="_blank" >RIV/68081723:_____/05:00023627 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/05:00028368

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Comparative ab initio study of point defect energies and atom migration profiles in the L12-ordered intermetallic compounds Ni3Al, Ni3Ga, Pt3Ga, Pt3In

Popis výsledku v původním jazyce

Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallic Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. For all compounds antisite formation requires less energy than vacancy formation, the difference being larger (by 1.2 - 2 eV) for the Ni compounds than for the Pt compounds (by ~0.7-1.1 eV). Some of the tendencies observed can be made plausible by arguments of atom size and relative rigidity of the lattice. Energy profiles for atom jumps were calculated by statically displacing the jumping atom and relaxing the surrounding neighbours. The influence of variable atomic neighbourhoods on the migration barrier and the stability of the initial and final states were studied by systematically exchanging nearest and next nearest neighbour atoms.

Název v anglickém jazyce

Comparative ab initio study of point defect energies and atom migration profiles in the L12-ordered intermetallic compounds Ni3Al, Ni3Ga, Pt3Ga, Pt3In

Popis výsledku anglicky

Formation energies of antisite defects and vacancies were derived for the L12-ordered intermetallic Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. For all compounds antisite formation requires less energy than vacancy formation, the difference being larger (by 1.2 - 2 eV) for the Ni compounds than for the Pt compounds (by ~0.7-1.1 eV). Some of the tendencies observed can be made plausible by arguments of atom size and relative rigidity of the lattice. Energy profiles for atom jumps were calculated by statically displacing the jumping atom and relaxing the surrounding neighbours. The influence of variable atomic neighbourhoods on the migration barrier and the stability of the initial and final states were studied by systematically exchanging nearest and next nearest neighbour atoms.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Defect and Diffusion Forum

ISSN

1012-0386

e-ISSN

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Svazek periodika

-

Číslo periodika v rámci svazku

237-240

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

6

Strana od-do

133-138

Kód UT WoS článku

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EID výsledku v databázi Scopus

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