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First Principles Investigation of Cold Curves of Metals

Publication ,  Journal Article
Eidelstein, E; Barzilai, S; Curtarolo, S; Levy, O
Published in: Israel Journal of Chemistry
August 1, 2020

The rapid development of better high pressure experimental techniques combined with efficient and accurate density functional calculations of the structural properties of materials provide a new avenue to promote the study of materials at high pressures, which is currently based mostly on simple phenomenological modelling. The progress of experimental results into higher-pressure regimes represents a challenge to the phenomenological approaches, which can be addressed by carefully considered ab initio calculations. We present cold curves of several elements, calculated using different approximations of DFT and compare them with available experimental data. The comparison shows good agreement both in simple single phase and complex multi-phase cases. It suggests that DFT may be used to extrapolate high pressure behaviour of materials beyond the currently possible pressure range, with a robust estimate of the accuracy of the extrapolation based on various DFT implementations.

Duke Scholars

Published In

Israel Journal of Chemistry

DOI

EISSN

1869-5868

ISSN

0021-2148

Publication Date

August 1, 2020

Volume

60

Issue

8-9

Start / End Page

897 / 904

Related Subject Headings

  • Chemical Physics
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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Eidelstein, E., Barzilai, S., Curtarolo, S., & Levy, O. (2020). First Principles Investigation of Cold Curves of Metals. Israel Journal of Chemistry, 60(8–9), 897–904. https://doi.org/10.1002/ijch.201900096
Eidelstein, E., S. Barzilai, S. Curtarolo, and O. Levy. “First Principles Investigation of Cold Curves of Metals.” Israel Journal of Chemistry 60, no. 8–9 (August 1, 2020): 897–904. https://doi.org/10.1002/ijch.201900096.
Eidelstein E, Barzilai S, Curtarolo S, Levy O. First Principles Investigation of Cold Curves of Metals. Israel Journal of Chemistry. 2020 Aug 1;60(8–9):897–904.
Eidelstein, E., et al. “First Principles Investigation of Cold Curves of Metals.” Israel Journal of Chemistry, vol. 60, no. 8–9, Aug. 2020, pp. 897–904. Scopus, doi:10.1002/ijch.201900096.
Eidelstein E, Barzilai S, Curtarolo S, Levy O. First Principles Investigation of Cold Curves of Metals. Israel Journal of Chemistry. 2020 Aug 1;60(8–9):897–904.
Journal cover image

Published In

Israel Journal of Chemistry

DOI

EISSN

1869-5868

ISSN

0021-2148

Publication Date

August 1, 2020

Volume

60

Issue

8-9

Start / End Page

897 / 904

Related Subject Headings

  • Chemical Physics
  • 34 Chemical sciences
  • 03 Chemical Sciences