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Total energy of sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculated and modeled data.

ABSTRACT: The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe-Cr-Co and Fe-Cr-Ni, using the Korringa-Kohn-Rostoker method (KKR) for electronic band structure calculations. Total energy values, E_T , calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the E_T -values versus sublattice occupancies. For more details, please see the article "Site occupancies in sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculations versus experiment" (J. Cieslak, J. Tobola, S.M. Dubiel, 2016) [1].

SUBMITTER: Cieslak J

PROVIDER: S-EPMC5198871 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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Total energy of sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculated and modeled data.

Cieślak J J Tobola J J

Data in brief 20161209

The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe-Cr-Co and Fe-Cr-Ni, using the Korringa-Kohn-Rostoker method (KKR) for electronic band structure calculations. Total energy values, ET , calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the ET</i ...[more]

PMID: 28054007

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