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Method for calculating coefficients of concentrational variations in lattice constants and the distribution of impurity atoms between sublattices in intermetallic compounds
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2013 (English)In: Bulletin of the Russian Academy of Sciences: Physics, ISSN 1062-8738, Vol. 77, no 11, 1360-1362 p.Article in journal (Refereed) Published
Abstract [en]

A method is proposed for calculating coefficients of concentrational variations in lattice constants in solid solutions, based on first-principles determination of the total energy of solid solutions and the continual approximation in the solutions theory, allowing for the deformation interaction of impurity atoms due to distortions of the solvent crystal lattice.

Place, publisher, year, edition, pages
2013. Vol. 77, no 11, 1360-1362 p.
Keyword [en]
Deformation interactions, Impurity atoms, Sub-lattices, Total energy
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-139991DOI: 10.3103/S1062873813110075Scopus ID: 2-s2.0-84891075209OAI: oai:DiVA.org:kth-139991DiVA: diva2:689118
Note

QC 20140120

Available from: 2014-01-20 Created: 2014-01-16 Last updated: 2014-02-26Bibliographically approved

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Ruban, Andrei V.
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