The thermophysical properties of single crystal group (IV) diborides with boron vacancies were investigated using first-principles calculations combined with the quasiharmonic approximation.The lattice parameters, thermal expansion coefficients, elastic constants and temperature-dependent ideal shear strength of TiB2, ZrB2, and HfB2 ceramics with boron vacancies were esimated. The predicted calculational results reproduced the experimental data reported in the literature quite well.

Density functional theory study of the thermodynamic and mechanical properties of single crystal group (IV) diborides with boron vacancies

254th National Meeting (2017)

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