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

Abstract

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.

Authors:
 [1];  [2];  [3];  [2];  [4]
  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
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1479458
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Latimer, Katherine, Dwaraknath, Shyam, Mathew, Kiran, Winston, Donald, and Persson, Kristin A. Evaluation of thermodynamic equations of state across chemistry and structure in the materials project. United States: N. p., 2018. Web. doi:10.1038/s41524-018-0091-x.
Latimer, Katherine, Dwaraknath, Shyam, Mathew, Kiran, Winston, Donald, & Persson, Kristin A. Evaluation of thermodynamic equations of state across chemistry and structure in the materials project. United States. doi:10.1038/s41524-018-0091-x.
Latimer, Katherine, Dwaraknath, Shyam, Mathew, Kiran, Winston, Donald, and Persson, Kristin A. Wed . "Evaluation of thermodynamic equations of state across chemistry and structure in the materials project". United States. doi:10.1038/s41524-018-0091-x. https://www.osti.gov/servlets/purl/1479458.
@article{osti_1479458,
title = {Evaluation of thermodynamic equations of state across chemistry and structure in the materials project},
author = {Latimer, Katherine and Dwaraknath, Shyam and Mathew, Kiran and Winston, Donald and Persson, Kristin A.},
abstractNote = {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.},
doi = {10.1038/s41524-018-0091-x},
journal = {npj Computational Materials},
number = 1,
volume = 4,
place = {United States},
year = {Wed Jul 25 00:00:00 EDT 2018},
month = {Wed Jul 25 00:00:00 EDT 2018}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initiomolecular dynamics for liquid metals
journal, January 1993