First principles calculations of lattice stabilities of complex
structures

D 2002

First principles calculations of lattice stabilities of complex structures

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ and Mojmír ŠOB

Basic information

Original name

First principles calculations of lattice stabilities of complex structures

Authors

VŘEŠŤÁL, Jan (203 Czech Republic, guarantor); Jana HOUSEROVÁ (203 Czech Republic) and Mojmír ŠOB (203 Czech Republic)

Edition

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

Publisher

University of Belgrade, Technical Faculty Bor, Yugoslavia

Other information

Language

English

Type of outcome

Proceedings paper

Field of Study

10403 Physical chemistry

Country of publisher

Qatar

Confidentiality degree

is not subject to a state or trade secret

RIV identification code

RIV/00216224:14330/02:00007326

Organization unit

Faculty of Informatics

ISBN

86-80987-17-4

Keywords in English

Lattice stability; ab initio calculations; complex structures

Abstract

In the original language

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.

Links

GA106/02/0877, research and development project

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

Investor: Czech Science Foundation, Experimental and theoretical study of stability of intermetallic phases based on transition metals

Cite

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

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