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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:
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 = {2018},
month = {7}
}

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    Works referencing / citing this record:

    Zur kinetischen Theorie der einatomigen Körper
    journal, January 1903


    Theorie des festen Zustandes einatomiger Elemente
    journal, January 1912


    Über die elektrische Natur der Kohäsionskräfte fester Körper
    journal, January 1920


    FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
    journal, May 2015

    • Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
    • Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
    • DOI: 10.1002/cpe.3505

    High-pressure X-ray structural study of BeO and ZnO to 200 GPa
    journal, November 2004


    Compressibility of 18 metals to 45 kbar
    journal, October 1970


    X-ray diffraction study of protactinium metal to 53 GPa
    journal, October 1982

    • Benedict, U.; Spirlet, J. C.; Dufour, C.
    • Journal of Magnetism and Magnetic Materials, Vol. 29, Issue 1-3
    • DOI: 10.1016/0304-8853(82)90252-9

    Bulk modulus and P- V relationship up to 52 GPa of neptunium metal at room temperature
    journal, January 1987


    Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
    journal, February 2013


    Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
    journal, November 2017


    High-Pressure Investigation of Li 2 MnSiO 4 and Li 2 CoSiO 4 Electrode Materials for Lithium-Ion Batteries
    journal, May 2012

    • Santamaría-Pérez, D.; Amador, U.; Tortajada, J.
    • Inorganic Chemistry, Vol. 51, Issue 10
    • DOI: 10.1021/ic300320r

    New materials from high-pressure experiments
    journal, September 2002


    Charting the complete elastic properties of inorganic crystalline compounds
    journal, March 2015

    • de Jong, Maarten; Chen, Wei; Angsten, Thomas
    • Scientific Data, Vol. 2, Issue 1
    • DOI: 10.1038/sdata.2015.9

    Elastic Moduli of GaAs at Moderate Pressures and the Evaluation of Compression to 250 kbar
    journal, April 1967

    • McSkimin, H. J.; Jayaraman, A.; Andreatch, P.
    • Journal of Applied Physics, Vol. 38, Issue 5
    • DOI: 10.1063/1.1709884

    Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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    • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
    • APL Materials, Vol. 1, Issue 1
    • DOI: 10.1063/1.4812323

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    • Murnaghan, F. D.
    • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
    • DOI: 10.1073/pnas.30.9.244

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    journal, April 2017


    Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
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    • Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.
    • Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1
    • DOI: 10.1080/10408436.2013.772503

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    journal, April 1937

    • Murnaghan, F. D.
    • American Journal of Mathematics, Vol. 59, Issue 2
    • DOI: 10.2307/2371405