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.
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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
Original 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
Tags Ab initio calculations, complex structures, Lattice stability
Changed by Changed by: RNDr. JUDr. Vladimír Šmíd, CSc., učo 1084. Changed: 31/5/2003 15:14.
Abstract
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 projectName: 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
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