Design of defected TaN supercells dataset for structural and elastic properties from ab initio simulations and comparison to experimental data.

ABSTRACT: These data are supplied for supporting their interpretations and discussions provided in the research article "Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering" by Abadias et al. (2020) [doi: 10.1016/j.actamat.2019.11.041]. The datasheet describes the experimental methods used to measure the longitudinal (V_L) and transverse (V_T) sound velocities of cubic epitaxial TaN/MgO thin films, and their related cubic elastic constants (c₁₁, c₁₂ and c₄₄), by the picosecond laser ultrasonic (PLU) and the Brillouin light scattering (BLS) techniques, respectively. First-principles numerical simulations provide additional data using specifically designed supercells

SUBMITTER: Li CH 

PROVIDER: S-EPMC7090337 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature