First principles calculations of lattice stabilities of complex
structures

D 2002

First principles calculations of lattice stabilities of complex structures

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB

Základní údaje

Originální název

First principles calculations of lattice stabilities of complex structures

Autoři

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

Vydání

1. vyd. Bor, Yugoslavia, Proceedings of 34.International October Conference on Mining and Metallurgy, s. 564-569, 2002

Nakladatel

University of Belgrade, Technical Faculty Bor, Yugoslavia

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Katar

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14330/02:00007326

Organizační jednotka

Fakulta informatiky

ISBN

86-80987-17-4

Klíčová slova anglicky

Lattice stability; ab initio calculations; complex structures

Štítky

Ab initio calculations, complex structures, Lattice stability

Změněno: 31. 5. 2003 15:14, RNDr. JUDr. Vladimír Šmíd, CSc.

Anotace

V originále

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.

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. First principles calculations of lattice stabilities of complex structures. In Proceedings of 34.International October Conference on Mining and Metallurgy. 1. vyd. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia, 2002, s. 564-569. ISBN 86-80987-17-4.

@inproceedings{483595,
   author = {Vřešťál, Jan and Houserová, Jana and Šob, Mojmír},
   address = {Bor, Yugoslavia},
   booktitle = {Proceedings of 34.International October Conference on Mining and Metallurgy},
   edition = {1.},
   keywords = {Lattice stability; ab initio calculations; complex structures},
   language = {eng},
   location = {Bor, Yugoslavia},
   isbn = {86-80987-17-4},
   pages = {564-569},
   publisher = {University of Belgrade, Technical Faculty Bor, Yugoslavia},
   title = {First principles calculations of lattice stabilities of complex structures},
   year = {2002}
}

TY  - CONF
ID  - 483595
AU  - Vřešťál, Jan - Houserová, Jana - Šob, Mojmír
PY  - 2002
TI  - First principles calculations of lattice stabilities of complex structures
PB  - University of Belgrade, Technical Faculty Bor, Yugoslavia
CY  - Bor, Yugoslavia
SN  - 8680987174
KW  - Lattice stability
KW  - ab initio calculations
KW  - complex structures
N2  - 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.
ER  -

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB. First principles calculations of lattice stabilities of complex structures. In \textit{Proceedings of 34.International October Conference on Mining and Metallurgy}. 1. vyd. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia, 2002, s.~564-569. ISBN~86-80987-17-4.

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