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

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 (c(11), c(12) and c(44)), 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 of TaN structures, generated either by hand or using the alloy theoretical automated toolkit (ATAT) method [A. Zunger et al. (1990)], with different configurations (random, cluster and ordered) of defects (Ta and N vacancies). Phonons calculations support discussion of dynamical mechanical stability of defected TaN cubic structures. The data illustrate the huge role of vacancies in elastic properties and phase stability of TaN films.