Ab initio calculations of mechanical properties: Methods and applications

By J. Pokluda, M. Černý, Mojmír Sob, Y. Umeno. 2015

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VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code (2019, background): “It is not only used to understand the observed behavior of solids, including the structural, mechanical, electronic, magnetic and optical properties, but increasingly more to predict characteristics of compounds that have not yet been determined experimentally [6, 7, 8, 9, 10, 11, 12].”
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides (2018, methodology): “particular, C11 was determined from tensile and compressive ±1e3% strains along [001], C12 was calculated from the bulk modulus B using C121⁄4 (3Be C11)/2 [68], where Bwas obtained from a fit of the calculated energy vs lattice constant using the Murna-”
Damage evolution mechanism and low-damage grinding technology of silicon carbide ceramics (2024, unknown): “The first-principles method ( ab initio ), which treats electrons and nuclei as fundamental constituents of matter, enables direct predictions of material properties at the microscopic level [135].”