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

IMR OpenIR

	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
	2020-06-01
Source Publication	Data in brief
Volume	30 Pages:105411-105411
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 (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.
DOI	10.1016/j.dib.2020.105411
WOS ID	MEDLINE:32215311
Citation statistics
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/155697
Collection	中国科学院金属研究所
Recommended Citation 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.

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