Nature Communications (Feb 2021)

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

  • Lin Sun,
  • Miguel A. L. Marques,
  • Silvana Botti

DOI
https://doi.org/10.1038/s41467-020-20855-0
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 10

Abstract

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The prediction of atomic structure at interfaces is a challenging problem in material science. Here, the authors demonstrate a new algorithm for global structure prediction of interface reconstructions by successfully identifying atomic arrangements in symmetric and asymmetric tilt boundaries in polycrystalline silicon.