Ab initio calculations of stability of phases and construction of phase diagrams

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F02%3A00007327" target="_blank" >RIV/00216224:14310/02:00007327 - 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

Ab initio calculations of stability of phases and construction of phase diagrams

Original language description

The first principles computations of the total energies of complex phases had been addressed recently. The lattice stability difference (difference between Gibbs energy of complex structure and Gibbs energy of standard element reference (SER) structure),calculated by FLAPW (Full potential linear augmented plane wave) method at equilibrium (relaxed) volume, enable us to use full physical information about total energy of intermetallic phase and to propose new model for its thermodynamic description. This model is based on the two sublattice model as for solid solution phase, but the lattice stability difference for end-members in the metastable or unstable structure is based on the results of calculations of electronic structure from the first principles mentioned above. Phase diagram with intermetallic sigma-phase (tetragonal lattice with 5 inequivalent lattice sites, 30 atoms in repeat cell), described by proposed model, will be presented as an example in the case of Fe-Cr and Co-Cr

Czech name

Ab initio calculations of stability of phases and construction of phase diagrams

Czech description

The first principles computations of the total energies of complex phases had been addressed recently. The lattice stability difference (difference between Gibbs energy of complex structure and Gibbs energy of standard element reference (SER) structure),calculated by FLAPW (Full potential linear augmented plane wave) method at equilibrium (relaxed) volume, enable us to use full physical information about total energy of intermetallic phase and to propose new model for its thermodynamic description. This model is based on the two sublattice model as for solid solution phase, but the lattice stability difference for end-members in the metastable or unstable structure is based on the results of calculations of electronic structure from the first principles mentioned above. Phase diagram with intermetallic sigma-phase (tetragonal lattice with 5 inequivalent lattice sites, 30 atoms in repeat cell), described by proposed model, will be presented as an example in the case of Fe-Cr and Co-Cr

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 VIII.Seminar Diffusion and Thermodynamics of Materials

ISBN

80-210-2934-X

ISSN

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e-ISSN

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Number of pages

4

Pages from-to

107

Publisher name

Masaryk University Brno

Place of publication

Brno

Event location

4.-6.9.2002, Brno

Event date

Jan 1, 2002

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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