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

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 cell...

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Detalles Bibliográficos
Autores principales: Cieślak, J., Tobola, J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2016
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5198871/
https://www.ncbi.nlm.nih.gov/pubmed/28054007
http://dx.doi.org/10.1016/j.dib.2016.11.064
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author Cieślak, J.
Tobola, J.
author_facet Cieślak, J.
Tobola, J.
author_sort Cieślak, J.
collection PubMed
description 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].
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spelling pubmed-51988712017-01-04 Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data Cieślak, J. Tobola, J. Data Brief Data Article 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]. Elsevier 2016-12-09 /pmc/articles/PMC5198871/ /pubmed/28054007 http://dx.doi.org/10.1016/j.dib.2016.11.064 Text en © 2016 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Cieślak, J.
Tobola, J.
Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title_full Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title_fullStr Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title_full_unstemmed Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title_short Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
title_sort total energy of sigma-phase fe–cr–x (x=co, ni) alloys: calculated and modeled data
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5198871/
https://www.ncbi.nlm.nih.gov/pubmed/28054007
http://dx.doi.org/10.1016/j.dib.2016.11.064
work_keys_str_mv AT cieslakj totalenergyofsigmaphasefecrxxconialloyscalculatedandmodeleddata
AT tobolaj totalenergyofsigmaphasefecrxxconialloyscalculatedandmodeleddata

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