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

D 2002

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

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB

Základní údaje

Originální název

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

Autoři

VŘEŠŤÁL, Jan (203 Česká republika, garant); Jana HOUSEROVÁ (203 Česká republika) a Mojmír ŠOB (203 Česká republika)

Vydání

1. vyd. Brno, Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials, s. 107-110, 2002

Nakladatel

Masaryk University Brno

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/02:00007327

Organizační jednotka

Přírodovědecká fakulta

ISBN

80-210-2934-X

Klíčová slova anglicky

Ab initio calculations; phase diagram

Štítky

Ab initio calculations, Phase diagram

Změněno: 28. 5. 2003 11:26, JUDr. Jarmila Friedmannová

Anotace

V originále

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 systems.

Návaznosti

GA106/02/0877, projekt VaV

Název: Experimentální a teoretické studium stability intermetalických fází na bázi transitivních kovů

Investor: Grantová agentura ČR, Experimentální a teoretické studium stability intermetalických fází na bázi transitivních kovů

Citovat

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB. Ab initio calculations of stability of phases and construction of phase diagrams. In Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials. 1. vyd. Brno: Masaryk University Brno, 2002, s. 107-110. ISBN 80-210-2934-X.

@inproceedings{483596,
   author = {Vřešťál, Jan and Houserová, Jana and Šob, Mojmír},
   address = {Brno},
   booktitle = {Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials},
   edition = {1.},
   keywords = {Ab initio calculations; phase diagram},
   language = {eng},
   location = {Brno},
   isbn = {80-210-2934-X},
   pages = {107-110},
   publisher = {Masaryk University Brno},
   title = {Ab initio calculations of stability of phases and construction of phase diagrams},
   year = {2002}
}

TY  - CONF
ID  - 483596
AU  - Vřešťál, Jan - Houserová, Jana - Šob, Mojmír
PY  - 2002
TI  - Ab initio calculations of stability of phases and construction of phase diagrams
PB  - Masaryk University Brno
CY  - Brno
SN  - 802102934X
KW  - Ab initio calculations
KW  - phase diagram
N2  - 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 systems.
ER  -

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB. Ab initio calculations of stability of phases and construction of phase diagrams. In \textit{Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials}. 1. vyd. Brno: Masaryk University Brno, 2002, s.~107-110. ISBN~80-210-2934-X.

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