DOI: 10.1038/s41467-018-06682-4. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

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

10.1038/s41467-018-06682-4

Crossref journal-article

Springer Science and Business Media LLC

Nature Communications (297)

Abstract

AbstractThe Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predict G for stoichiometric inorganic compounds with ~50 meV atom−1 (~1 kcal mol−1) resolution, and with minimal computational cost, for temperatures ranging from 300–1800 K. We then apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds.

Bibliography

Bartel, C. J., Millican, S. L., Deml, A. M., Rumptz, J. R., Tumas, W., Weimer, A. W., Lany, S., StevanoviÄ, V., Musgrave, C. B., & Holder, A. M. (2018). Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry. Nature Communications, 9(1).

Authors 10

Christopher J. Bartel (first)
Samantha L. Millican (additional)
Ann M. Deml (additional)
John R. Rumptz (additional)
William Tumas (additional)
Alan W. Weimer (additional)
Stephan Lany (additional)
Vladan Stevanović (additional)
Charles B. Musgrave (additional)
Aaron M. Holder (additional)

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Dates

Type	When
Created	6 years, 10 months ago (Oct. 3, 2018, 6:24 a.m.)
Deposited	2 years, 8 months ago (Dec. 20, 2022, 1:49 p.m.)
Indexed	1 hour, 10 minutes ago (Aug. 27, 2025, 12:29 p.m.)
Issued	6 years, 10 months ago (Oct. 9, 2018)
Published	6 years, 10 months ago (Oct. 9, 2018)
Published Online	6 years, 10 months ago (Oct. 9, 2018)

Funders 2

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards2
1. DE-AC36-08GO28308
2. DE-EE0008088
National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards3
1. CBET-1433521
2. CBET-1806079
3. DGE 114803

BibTeX

@article{Bartel_2018, title={Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry}, volume={9}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-018-06682-4}, DOI={10.1038/s41467-018-06682-4}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Bartel, Christopher J. and Millican, Samantha L. and Deml, Ann M. and Rumptz, John R. and Tumas, William and Weimer, Alan W. and Lany, Stephan and Stevanović, Vladan and Musgrave, Charles B. and Holder, Aaron M.}, year={2018}, month=oct }

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