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ANNNI model descriptions on structural energetics for a wide variety of metallic polytypes composed of close-packed layers

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Abstract

The static energetics of a wide variety polytypes for 17 kinds of metallic elements is systematically evaluated based on the computational method coupled with three theoretical tools (PGA: polytype generation algorithm; FPC-DFT: first-principle calculations based on the density functional theory; and ANNNI: axial next-nearest-neighbor Ising model). We present the ANNNI parameters including interactions up to the third-nearest neighbor layer with four-spin term that can illustrate various trends of structural and energetic properties for the metallic polytypes.

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Data availability

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

    Koji Moriguchi, Shinya Ogane & Riku Sato

  2. R&D Laboratories, Nippon Steel Corporation, 20-1 Shintomi, Futtsu, Chiba, 293-8511, Japan

    Koji Moriguchi, Taku Miyakawa, Kazumasa Tsutsui & Yuta Tanaka

Authors
  1. Koji Moriguchi
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  2. Taku Miyakawa
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  3. Shinya Ogane
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  4. Riku Sato
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  5. Kazumasa Tsutsui
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  6. Yuta Tanaka
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Corresponding author

Correspondence to Koji Moriguchi.

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Moriguchi, K., Miyakawa, T., Ogane, S. et al. ANNNI model descriptions on structural energetics for a wide variety of metallic polytypes composed of close-packed layers. MRS Advances 6, 163–169 (2021). https://doi.org/10.1557/s43580-021-00044-x

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  • DOI: https://doi.org/10.1557/s43580-021-00044-x

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