Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering

被引：29

作者：

Abadias, Gregory ^{[1
]}

Li, Chen-Hui ^{[2
]}

Belliard, Laurent ^{[3
]}

Hu, Qing Miao ^{[4
]}

Greneche, Nicolas ^{[2
]}

Djemia, Philippe ^{[2
]}

机构：

[1] 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

来源：

ACTA MATERIALIA | 2020年 / 184卷

关键词：

Nitrides; Thin films; Elastic constants; Point defects; Ab initio calculations; CRN THIN-FILMS; TI-ZR-N; MECHANICAL-PROPERTIES; AB-INITIO; PHASE-STABILITY; BRILLOUIN-SCATTERING; ELECTRONIC-STRUCTURE; TERNARY; HARD; TAN;

D O I：

10.1016/j.actamat.2019.11.041

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We 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.

引用

页码：254 / 266

页数：13

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