Efficient first-principles prediction of solid stability: Towards chemical accuracy
10.1038/s41524-018-0065-z
Crossref journal-article
Springer Science and Business Media LLC
npj Computational Materials (297)
Abstract

AbstractThe question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

Bibliography

Zhang, Y., Kitchaev, D. A., Yang, J., Chen, T., Dacek, S. T., Sarmiento-Pérez, R. A., Marques, M. A. L., Peng, H., Ceder, G., Perdew, J. P., & Sun, J. (2018). Efficient first-principles prediction of solid stability: Towards chemical accuracy. Npj Computational Materials, 4(1).

Authors 11
  1. Yubo Zhang (first)
  2. Daniil A. Kitchaev (additional)
  3. Julia Yang (additional)
  4. Tina Chen (additional)
  5. Stephen T. Dacek (additional)
  6. Rafael A. Sarmiento-Pérez (additional)
  7. Maguel A. L. Marques (additional)
  8. Haowei Peng (additional)
  9. Gerbrand Ceder (additional)
  10. John P. Perdew (additional)
  11. Jianwei Sun (additional)
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Dates
Type When
Created 7 years, 6 months ago (March 5, 2018, 6:02 a.m.)
Deposited 2 years, 8 months ago (Dec. 20, 2022, 5:22 p.m.)
Indexed 2 days, 3 hours ago (Sept. 3, 2025, 7:12 a.m.)
Issued 7 years, 5 months ago (March 9, 2018)
Published 7 years, 5 months ago (March 9, 2018)
Published Online 7 years, 5 months ago (March 9, 2018)
Funders 0

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@article{Zhang_2018, title={Efficient first-principles prediction of solid stability: Towards chemical accuracy}, volume={4}, ISSN={2057-3960}, url={http://dx.doi.org/10.1038/s41524-018-0065-z}, DOI={10.1038/s41524-018-0065-z}, number={1}, journal={npj Computational Materials}, publisher={Springer Science and Business Media LLC}, author={Zhang, Yubo and Kitchaev, Daniil A. and Yang, Julia and Chen, Tina and Dacek, Stephen T. and Sarmiento-Pérez, Rafael A. and Marques, Maguel A. L. and Peng, Haowei and Ceder, Gerbrand and Perdew, John P. and Sun, Jianwei}, year={2018}, month=mar }