First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures

DOI

The dataset includes related software packages (ATAT, Gibbs2, and Vaspkit) used in the calculations, the supercell models of FeNi1-xCrx disordered alloys constructed by special quasi-random structure method (mcsqs algorithm), the electronic structure energy data calculated by VASP software, the thermodynamic data obtained by Gibbs software (Gibbs2) fitting, and the ground state energy diagram, TDOS and PDOS diagram, E-V curve and related thermodynamic property curve obtained by using the origin software fitting.

Identifier
DOI http://dx.doi.org/doi:10.17632/4p2r4pmwyg.2
Metadata Access https://easy.dans.knaw.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:easy.dans.knaw.nl:easy-dataset:156363
Provenance
Creator zhang, Y
Publisher Data Archiving and Networked Services (DANS)
Contributor yunpeng zhang
Publication Year 2019
Rights info:eu-repo/semantics/openAccess;License: http://creativecommons.org/licenses/by/4.0
Contact yunpeng zhang
Representation
Resource Type Dataset
Coverage
Discipline Not stated
Temporal Point 2019-12-10T11:59:59Z