First principles calculations of lattice stabilities of complex structures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F02%3A00007326" target="_blank" >RIV/00216224:14330/02:00007326 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

First principles calculations of lattice stabilities of complex structures

Original language description

The first principles calculation of total energies of complex phases have been addressed recently. The structural energy differences, calculated by FLAPW (Full potential augmented plane wave) method, enable us to utilise a more complex physical information about total energy of intermetallic phases and to propose a new model for their thermodyamic description. Our approach is based on two-sublattice model, similarly as for solid solution phases, but the structural energy differences for end-members in the metastable or unstable structures are obtained by means of first principles electronic structure calculations. Phase diagrams of Fe-Cr and Co-Cr systems containing the intermetallic sigma-phase (5 inequivalent lattice sites, 30 atoms in repeat cell) are described as an example of application of our new model.

Czech name

First principles calculations of lattice stabilities of complex structures

Czech description

The first principles calculation of total energies of complex phases have been addressed recently. The structural energy differences, calculated by FLAPW (Full potential augmented plane wave) method, enable us to utilise a more complex physical information about total energy of intermetallic phases and to propose a new model for their thermodyamic description. Our approach is based on two-sublattice model, similarly as for solid solution phases, but the structural energy differences for end-members in the metastable or unstable structures are obtained by means of first principles electronic structure calculations. Phase diagrams of Fe-Cr and Co-Cr systems containing the intermetallic sigma-phase (5 inequivalent lattice sites, 30 atoms in repeat cell) are described as an example of application of our new model.

Type

D - Article in proceedings

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA106%2F02%2F0877" target="_blank" >GA106/02/0877: Experimental and theoretical study of stability of intermetallic phases based on transition metals</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2002

Confidentiality

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

Article name in the collection

Proceedings of 34.International October Conference on Mining and Metallurgy

ISBN

86-80987-17-4

ISSN

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e-ISSN

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Number of pages

6

Pages from-to

564

Publisher name

University of Belgrade, Technical Faculty Bor, Yugoslavia

Place of publication

Bor, Yugoslavia

Event location

30.9. - 3.10.2002, Bor Lake

Event date

Jan 1, 2002

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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