Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles
The first principles computations of the 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 utilize a more complete physical information about total energy of intermetallic p...
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| Format: | Article |
| Language: | English |
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University of Belgrade, Technical Faculty, Bor
2002-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2002/1450-53390204205V.pdf |
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| author | Vreštzál J. Houserová J. Šob M. |
| author_facet | Vreštzál J. Houserová J. Šob M. |
| author_sort | Vreštzál J. |
| collection | DOAJ |
| description | The first principles computations of the 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 utilize a more complete physical information about total energy of intermetallic phases and to propose a new model for their thermodynamic description. Our approach is based on the 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 here as an example of application of our new model. |
| format | Article |
| id | doaj-art-ab4325d3f0f3459fa6e8c379b4eff40c |
| institution | Kabale University |
| issn | 1450-5339 |
| language | English |
| publishDate | 2002-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-ab4325d3f0f3459fa6e8c379b4eff40c2025-02-02T19:47:00ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392002-01-01383-420521110.2298/JMMB0204205VEnergetics and phase diagrams of Fe-Cr and Co-Cr systems from first principlesVreštzál J.Houserová J.Šob M.The first principles computations of the 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 utilize a more complete physical information about total energy of intermetallic phases and to propose a new model for their thermodynamic description. Our approach is based on the 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 here as an example of application of our new model.http://www.doiserbia.nb.rs/img/doi/1450-5339/2002/1450-53390204205V.pdffirst principles calculationslattice stabilitiescomplex structuresphasediagrams |
| spellingShingle | Vreštzál J. Houserová J. Šob M. Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles Journal of Mining and Metallurgy. Section B: Metallurgy first principles calculations lattice stabilities complex structures phasediagrams |
| title | Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles |
| title_full | Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles |
| title_fullStr | Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles |
| title_full_unstemmed | Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles |
| title_short | Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles |
| title_sort | energetics and phase diagrams of fe cr and co cr systems from first principles |
| topic | first principles calculations lattice stabilities complex structures phasediagrams |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2002/1450-53390204205V.pdf |
| work_keys_str_mv | AT vrestzalj energeticsandphasediagramsoffecrandcocrsystemsfromfirstprinciples AT houserovaj energeticsandphasediagramsoffecrandcocrsystemsfromfirstprinciples AT sobm energeticsandphasediagramsoffecrandcocrsystemsfromfirstprinciples |