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QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials

Publication ,  Journal Article
Esters, M; Smolyanyuk, A; Oses, C; Hicks, D; Divilov, S; Eckert, H; Campilongo, X; Toher, C; Curtarolo, S
Published in: Acta Materialia
February 15, 2023

Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these materials into new devices depends on a variety of thermophysical properties. Among them, thermal expansion is critical to device stability, especially in multi-component systems. Its calculation, however, is quite challenging for materials with substitutional disorder, hindering computational screenings. In this work, we introduce QH-POCC to leverage the local tile-expansion of disorder. This method provides an effective partial partition function to calculate thermomechanical properties of substitutionally disordered compounds in the quasi-harmonic approximation. Two systems, AuCu3 and CdMg3, the latter a candidate for long-period superstructures at low temperature, are used to validate the methodology by comparing the calculated values of the coefficient of thermal expansion and isobaric heat capacity with experiment, demonstrating that QH-POCC is a promising approach to study thermomechanical properties of disordered systems.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

February 15, 2023

Volume

245

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

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Esters, M., Smolyanyuk, A., Oses, C., Hicks, D., Divilov, S., Eckert, H., … Curtarolo, S. (2023). QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials. Acta Materialia, 245. https://doi.org/10.1016/j.actamat.2022.118594
Esters, M., A. Smolyanyuk, C. Oses, D. Hicks, S. Divilov, H. Eckert, X. Campilongo, C. Toher, and S. Curtarolo. “QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials.” Acta Materialia 245 (February 15, 2023). https://doi.org/10.1016/j.actamat.2022.118594.
Esters M, Smolyanyuk A, Oses C, Hicks D, Divilov S, Eckert H, et al. QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials. Acta Materialia. 2023 Feb 15;245.
Esters, M., et al. “QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials.” Acta Materialia, vol. 245, Feb. 2023. Scopus, doi:10.1016/j.actamat.2022.118594.
Esters M, Smolyanyuk A, Oses C, Hicks D, Divilov S, Eckert H, Campilongo X, Toher C, Curtarolo S. QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials. Acta Materialia. 2023 Feb 15;245.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

February 15, 2023

Volume

245

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics