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Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering
Abadias, Gregory1; Li, Chen-Hui2; Belliard, Laurent3; Hu, Qing Miao4; Greneche, Nicolas2; Djemia, Philippe2
Corresponding AuthorAbadias, Gregory(gregory.abadias@univ-poitiers.fr) ; Li, Chen-Hui(lichcn1@gmail.com)
2020-02-01
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume184Pages:254-266
AbstractWe report a comprehensive study on the structure and elastic constants of epitaxial cubic delta-TaxN (x approximate to 1) layers deposited by reactive magnetron sputtering at 570 degrees C on MgO(001), MgO(110) and MgO(111) substrates. X-ray diffraction shows that all layers are single-phase and have a single-crystal rocksalt-structure, growing with an epitaxial cube-on-cube relationship with respect to their Mg0 substrates. For (001)-orientation, Brillouin light scattering provides the measurement of c(44) (137 +/- 3 GPa) and c(12) (130 +/- 5 GPa) single-crystal elastic constants, while picosecond laser ultrasonics (PLU) provides the third independent one, c(11) (530 +/- 10 GPa). For (110)- and (111)-orientations, PLU provides selectively the following combinations, (c(11) +c(12)+2c(44))/2 and (c(11)+2c(12)+4c(44))/3, respectively. Electrical resistivity measurements show evidence of point defects in the films despite a composition close to 1:1 stoichiometry. Point defects (metal and nitrogen vacancies) are considered in our first-principles calculations to find closer agreement between experimental and theoretical lattice parameter, mass density, sound velocities and elastic constants. Sound velocities and elastic constants are found to be particularly sensitive to the presence of vacancies, resulting into a more compliant and less anisotropic material. While only similar to - 1% mismatch is found between predicted defect-free and experimental lattice parameters, huge differences of -27% and +180% are observed for c(11) and c(44), respectively. These discrepancies can be rationalized by considering the presence of point defects (metal vacancy and/or Schottky defect) in concentration similar to 11% in the asdeposited TaN films, a compositional value that corresponds to the lowest formation energy of delta-TaNx structure. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
KeywordNitrides Thin films Elastic constants Point defects Ab initio calculations
Funding OrganizationFrench ANR program ; CSC ; university Paris 13
DOI10.1016/j.actamat.2019.11.041
Indexed BySCI
Language英语
Funding ProjectFrench ANR program[ANR-13-MERA-0002-02] ; CSC ; university Paris 13
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000510988200023
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/137295
Collection中国科学院金属研究所
Corresponding AuthorAbadias, Gregory; Li, Chen-Hui
Affiliation1.Univ Poitiers, CNRS, ENSMA, Inst Pprime,UPR 3346, 11 Blvd Marie & Pierre Curie,TSA 41123, F-86073 Poitiers 9, France
2.Univ Paris 13, Sorbonne Paris Cite, Lab Sci Proc & Mat, CNRS,UPR 3407, 99 Ave JB Clement, F-93430 Villetaneuse, France
3.Sorbonne Univ, Inst NanoSci Paris, CNRS, UMR 7588, 4 Pl Jussieu, F-75252 Paris 05, France
4.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Abadias, Gregory,Li, Chen-Hui,Belliard, Laurent,et al. Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering[J]. ACTA MATERIALIA,2020,184:254-266.
APA Abadias, Gregory,Li, Chen-Hui,Belliard, Laurent,Hu, Qing Miao,Greneche, Nicolas,&Djemia, Philippe.(2020).Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering.ACTA MATERIALIA,184,254-266.
MLA Abadias, Gregory,et al."Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering".ACTA MATERIALIA 184(2020):254-266.
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