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Comparative first-principles study of elastic constants of covalent and ionic materials with LDA, GGA, and meta-GGA functionals and the prediction of mechanical hardness

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Abstract

Accurate prediction of single-crystal elastic constants is critical for materials design and for understanding phase transition and elastic interactions in materials. In this work, the accuracy of elastic constants calculated with three density functional approximations has been compared, including the local density approximation (LDA), the generalized gradient approximation (GGA), and the recently developed strongly constrained and appropriately normed (SCAN) meta-GGA. The results show that SCAN and PBE describe elastic constants better than LDA. The strong correlation between the mechanical hardness and the stiffness of the softest eigenmode (SSE) has been given for above three density functionals. The correlation is capable of predicting accurately the hardness of covalent, ionic, and mixed covalent-ionic crystals, and providing us a convenient indicator for the discovery of hard or superhard materials.

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Authors and Affiliations

  1. Department of Physics, University of Science and Technology Beijing, Beijing, 100083, China

    WanDong Xing & FanYan Meng

  2. National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China

    WanDong Xing & Rong Yu

  3. Department of Physics and Engineering Physics, Tulane University, New Orleans, LA, 70118, USA

    JinLiang Ning & JianWei Sun

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  1. WanDong Xing
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  2. FanYan Meng
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  3. JinLiang Ning
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  4. JianWei Sun
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  5. Rong Yu
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Correspondence to FanYan Meng or Rong Yu.

Additional information

This work was supported by the National Natural Science Foundation of China (Grant Nos. 51788104, 51871021 and 51525102), and the Fundamental Research Funds for the Central Universities (Grant No. FRF-BD-19-017A). In this work we used the resources of the Shanghai Supercomputer Center, and Tsinghua National Laboratory for Information Science and Technology.

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Comparative first-principles study of elastic constants of covalent and ionic materials with LDA, GGA, and meta-GGA functionals and the prediction of mechanical hardness

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Xing, W., Meng, F., Ning, J. et al. Comparative first-principles study of elastic constants of covalent and ionic materials with LDA, GGA, and meta-GGA functionals and the prediction of mechanical hardness. Sci. China Technol. Sci. 64, 2755–2761 (2021). https://doi.org/10.1007/s11431-021-1825-x

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