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

Chen-Hui Li; Grégory Abadias; Laurent Belliard; Qing Miao Hu; Nicolas Greneche; Philippe Djemia

doi:10.1016/j.dib.2020.105411

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

Data Brief. 2020 Mar 11:30:105411. doi: 10.1016/j.dib.2020.105411. eCollection 2020 Jun.

Authors

Chen-Hui Li¹, Grégory Abadias², Laurent Belliard³, Qing Miao Hu⁴, Nicolas Greneche¹, Philippe Djemia¹

Affiliations

¹ Laboratoire des Sciences des Procédés et des Matériaux, UPR 3407 CNRS, Université Sorbonne Paris Nord, Alliance Sorbonne-Paris-Cité, 99 Avenue J.B. Clément 93430 Villetaneuse, France.
² Institut Pprime, UPR 3346, CNRS-Université de Poitiers-ENSMA, 11 Boulevard Marie et Pierre Curie, TSA 41123, Poitiers Cedex 9, F86073, France.
³ Sorbonne Université, CNRS, UMR 7588, Institut des NanoSciences de Paris, 4 Place Jussieu, Paris Cedex 05 75252, France.
⁴ Institute of Metal Research, Chinese Academy of Sciences, Wenhua Road 72, Shenyang 110016, PR China.

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 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.

Keywords: Elastic constants; Phonons; Sound velocities; Supercells; Thin films; Transition metal nitrides; Vacancies.