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Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

Authors :
Christopher J. Bartel
Samantha L. Millican
Ann M. Deml
John R. Rumptz
William Tumas
Alan W. Weimer
Stephan Lany
Vladan Stevanović
Charles B. Musgrave
Aaron M. Holder
Source :
Nature Communications, Vol 9, Iss 1, Pp 1-10 (2018)
Publication Year :
2018
Publisher :
Nature Portfolio, 2018.

Abstract

Materials databases currently neglect the temperature effect on compound thermodynamics. Here the authors introduce a Gibbs energy descriptor enabling the high-throughput prediction of temperature-dependent thermodynamics across a wide range of compositions and temperatures for inorganic solids.

Subjects

Subjects :
Science

Details

Language :
English
ISSN :
20411723
Volume :
9
Issue :
1
Database :
Directory of Open Access Journals
Journal :
Nature Communications
Publication Type :
Academic Journal
Accession number :
edsdoj.4f6f48441e84528b5fb49293d022637
Document Type :
article
Full Text :
https://doi.org/10.1038/s41467-018-06682-4