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A consideration of total energetics for close-packed polytypes from viewpoint of atomistic interaction distance

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Abstract

Predicting polytype phase stability for a material has still been a long-standing issue in condensed matter physics and/or materials science. This situation stems from the fact that the atomistic interactions on polytype energetics might be surprisingly quite complex and delicate despite the simplicity of their geometrical structure. In this paper, a theoretical consideration of total energetics for the close-packed (CP) polytypes is presented based on the interlayer partial energy model where the total energy constructed from the two-body interatomic interactions is projected onto the interlayer interactions in CP polytype structures. The present study suggests that it is possible to infer the effective distance of interatomic interactions, which is important property of each element for producing new polytype-based materials, from the distribution of polytype structural energetics.

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The datasets generated during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Graduate School of Environmental Studies, Tohoku University, 20-1 Shintomi, Futtsu, Chiba, 293-8511, Japan

    Shinya Ogane & Koji Moriguchi

Authors
  1. Shinya Ogane
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  2. Koji Moriguchi
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Correspondence to Shinya Ogane.

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On behalf of all authors, the corresponding author states that there is no conflict of interest.

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Ogane, S., Moriguchi, K. A consideration of total energetics for close-packed polytypes from viewpoint of atomistic interaction distance. MRS Advances 6, 170–175 (2021). https://doi.org/10.1557/s43580-021-00054-9

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  • DOI: https://doi.org/10.1557/s43580-021-00054-9

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