Molecular dynamics investigation of the elastic, mechanical, and anisotropic features of hexagonal (2H) diamond under extreme temperatures

E Güler and S Ugur and M Güler and G Ugur, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2024).

DOI: 10.1080/15376494.2024.2445253

2H diamond (lonsdaleite) is a promising material for contemporary science. However, there is still no well documented experimental or theoretical work for 2H diamond at high temperatures. Therefore, this work is the first theoretical contribution for the titled features of 2H diamond. The elastic constants decline with rising temperature and conform the Born stability. Both Pugh ratio and Poisson's ratio results indicate the brittle character of 2H diamond. Both monotonic and non- monotonic hardness behavior with a notable elastic anisotropy were obtained and discussed. Presented results of this work for 2H diamond aligns well with available literature of other 2H materials.

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