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Atomic stiffness for bulk modulus prediction and high-throughput screening of ultraincompressible crystals

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  • Ruihua Jin

    (Wuhan University)

  • Xiaoang Yuan

    (Wuhan University)

  • Enlai Gao

    (Wuhan University)

Abstract

Determining bulk moduli is central to high-throughput screening of ultraincompressible materials. However, existing approaches are either too inaccurate or too expensive for general applications, or they are limited to narrow chemistries. Here we define a microscopic quantity to measure the atomic stiffness for each element in the periodic table. Based on this quantity, we derive an analytic formula for bulk modulus prediction. By analyzing numerous crystals from first-principles calculations, this formula shows superior accuracy, efficiency, universality, and interpretability compared to previous empirical/semiempirical formulae and machine learning models. Directed by our formula predictions and verified by first-principles calculations, 47 ultraincompressible crystals rivaling diamond are identified from over one million material candidates, which extends the family of known ultraincompressible crystals. Finally, treasure maps of possible elemental combinations for ultraincompressible crystals are created from our theory. This theory and insights provide guidelines for designing and discovering ultraincompressible crystals of the future.

Suggested Citation

  • Ruihua Jin & Xiaoang Yuan & Enlai Gao, 2023. "Atomic stiffness for bulk modulus prediction and high-throughput screening of ultraincompressible crystals," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
  • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-39826-2
    DOI: 10.1038/s41467-023-39826-2
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    1. Yongjun Tian & Bo Xu & Dongli Yu & Yanming Ma & Yanbin Wang & Yingbing Jiang & Wentao Hu & Chengchun Tang & Yufei Gao & Kun Luo & Zhisheng Zhao & Li-Min Wang & Bin Wen & Julong He & Zhongyuan Liu, 2013. "Ultrahard nanotwinned cubic boron nitride," Nature, Nature, vol. 493(7432), pages 385-388, January.
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