Evaluation of thermodynamic equations of state across chemistry and structure in the materials project

Journal Article · 25 July 2018 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-018-0091-x · OSTI ID:1479458

Latimer, Katherine ^[1]; Dwaraknath, Shyam ^[2]; Mathew, Kiran ^[3]; Winston, Donald ^[2]; Persson, Kristin A. ^[4]

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1. Univ. of California, Berkeley, CA (United States). Dept. of Physics
2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Storage and Distributed Resources Division
3. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science
4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Storage and Distributed Resources Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science

Thermodynamic equations of state (EOS) for crystalline solids describe material behaviors under changes in pressure, volume, entropy and temperature, making them fundamental to scientific research in a wide range of fields including geophysics, energy storage and development of novel materials. Despite over a century of theoretical development and experimental testing of energy–volume (E–V) EOS for solids, there is still a lack of consensus with regard to which equation is indeed optimal, as well as to what metric is most appropriate for making this judgment. In this study, several metrics were used to evaluate quality of fit for 8 different EOS across 87 elements and over 100 compounds which appear in the literature. Our findings do not indicate a clear “best” EOS, but we identify three which consistently perform well relative to the rest of the set. Furthermore, we find that for the aggregate data set, the RMSrD is not strongly correlated with the nature of the compound, e.g., whether it is a metal, insulator, or semiconductor, nor the bulk modulus for any of the EOS, indicating that a single equation can be used across a broad range of classes of materials.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1479458
• Journal Information: npj Computational Materials, Vol. 4, Issue 1; ISSN 2057-3960
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE