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dc.contributorCenter for Hierarchical Materials Design (CHiMaD), Northwestern University, 2205 Tech Drive, Evanston, IL 60208, USAen_US
dc.contributorMaterials Science and Engineering Division, National Institute of Standards and Technology, 100 Bureau Dr., MS 8555, Gaithersburg, MD 20899, USAen_US
dc.contributor.authorWang, Peisheng
dc.contributor.authorPeters, Matthew C.
dc.contributor.authorKattner, Ursula R.
dc.contributor.authorChoudhary, Kamal
dc.contributor.authorOlson, Gregory B
dc.contributor.otherpeisheng.wang@outlook.comen_US
dc.date.accessioned2019-02-19T00:12:13Z
dc.date.available2019-02-19T00:12:13Z
dc.date.issued2019-11
dc.identifier.citationIntermetallics 105 (2019) 13-20en_US
dc.identifier.urihttp://hdl.handle.net/11256/985
dc.description.abstractDensity functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the CoeCr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.en_US
dc.description.sponsorshipFinancial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology.en_US
dc.description.urihttps://doi.org/10.1016/j.intermet.2018.11.004en_US
dc.relation.isbasedonhttp://hdl.handle.net/11256/729 http://hdl.handle.net/11256/733en_US
dc.relation.uri10.1016/j.intermet.2018.11.004en_US
dc.rightsAttribution 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/us/*
dc.subjectCALPHADen_US
dc.subjectTCP phaseen_US
dc.subjectCo-Cren_US
dc.subjectMagnetismen_US
dc.subjectSigma phaseen_US
dc.subjectDFTen_US
dc.titleThermodynamic analysis of the topologically close packed σ phase in the Co-Cr systemen_US
dc.typeDataseten_US


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Attribution 3.0 United States
Except where otherwise noted, this item's license is described as Attribution 3.0 United States