dc.contributor | Center for Hierarchical Materials Design (CHiMaD), Northwestern University, 2205 Tech Drive, Evanston, IL 60208, USA | en_US |
dc.contributor | Materials Science and Engineering Division, National Institute of Standards and Technology, 100 Bureau Dr., MS 8555, Gaithersburg, MD 20899, USA | en_US |
dc.contributor.author | Wang, Peisheng | |
dc.contributor.author | Peters, Matthew C. | |
dc.contributor.author | Kattner, Ursula R. | |
dc.contributor.author | Choudhary, Kamal | |
dc.contributor.author | Olson, Gregory B | |
dc.contributor.other | peisheng.wang@outlook.com | en_US |
dc.date.accessioned | 2019-02-19T00:12:13Z | |
dc.date.available | 2019-02-19T00:12:13Z | |
dc.date.issued | 2019-11 | |
dc.identifier.citation | Intermetallics 105 (2019) 13-20 | en_US |
dc.identifier.uri | http://hdl.handle.net/11256/985 | |
dc.description.abstract | Density 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.sponsorship | Financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology. | en_US |
dc.description.uri | https://doi.org/10.1016/j.intermet.2018.11.004 | en_US |
dc.relation.isbasedon | http://hdl.handle.net/11256/729
http://hdl.handle.net/11256/733 | en_US |
dc.relation.uri | 10.1016/j.intermet.2018.11.004 | en_US |
dc.rights | Attribution 3.0 United States | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/us/ | * |
dc.subject | CALPHAD | en_US |
dc.subject | TCP phase | en_US |
dc.subject | Co-Cr | en_US |
dc.subject | Magnetism | en_US |
dc.subject | Sigma phase | en_US |
dc.subject | DFT | en_US |
dc.title | Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system | en_US |
dc.type | Dataset | en_US |