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

doi:10.1016/j.dib.2020.105411

CORC > 金属研究所 > 中国科学院金属研究所

	Design of defected TaN supercells dataset for structural and elastic properties from ab initio simulations and comparison to experimental data.
	Li, Chen-Hui; Abadias, Gregory; Belliard, Laurent; Hu, Qing Miao; Greneche, Nicolas; Djemia, Philippe
刊名	Data in brief
	2020-06-01
卷号	30 页码:105411-105411
DOI	10.1016/j.dib.2020.105411
英文摘要	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 (VL) and transverse (VT) 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.
WOS记录号	MEDLINE:32215311
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/155697]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Li, Chen-Hui,Abadias, Gregory,Belliard, Laurent,et al. Design of defected TaN supercells dataset for structural and elastic properties from ab initio simulations and comparison to experimental data.[J]. Data in brief,2020,30:105411-105411.
APA	Li, Chen-Hui,Abadias, Gregory,Belliard, Laurent,Hu, Qing Miao,Greneche, Nicolas,&Djemia, Philippe.(2020).Design of defected TaN supercells dataset for structural and elastic properties from ab initio simulations and comparison to experimental data..Data in brief,30,105411-105411.
MLA	Li, Chen-Hui,et al."Design of defected TaN supercells dataset for structural and elastic properties from ab initio simulations and comparison to experimental data.".Data in brief 30(2020):105411-105411.