Electronic structure and mechanical properties of ternary ZrTaN alloys studied by<i>ab initio</i>calculations and thin-film growth experiments

Abadias, G.; Kanoun, Mohammed Benali; Goumri‐Said, Souraya; Κουτσοκέρας, Λουκάς; Dub, S. N.; Djémia, Philippe

doi:10.1103/physrevb.90.144107

Cited by 48 publications

(28 citation statements)

References 77 publications

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“…NaCl-structure (B1) TiN is a model system for transition-metal (TM) nitrides, a class of technologically important ceramic materials characterized by outstanding combinations of mechanical [23][24][25][26][27], physical [28,29], optical [30,31], electrical [32], and catalytic properties [33,34]. In addition, the properties can be tuned by varying TM compositions in alloys [32,[35][36][37][38] and/or the N/TM ratio [39][40][41][42][43] over wide ranges while preserving the cubic phase.…”

Section: Introductionmentioning

confidence: 99%

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

et al. 2018

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We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (Ti ad ) migration on, and descent from, square TiN 100 epitaxial islands on TiN(001) at temperatures (T ) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for Ti ad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T 1500 K. We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

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Section: Introductionmentioning

confidence: 99%

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

et al. 2018

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“…Abadias et al [4,5] (Table 3), respectively. These values were more negative than those with similar Zr/(Ta + Zr) ratios reported in our previous study [6], in which the residual stress of the DC-sputtered Ta 1−x Zr x N y thin films (x = 0.17-0.72, y = 1.03-1.09) ranged from 0 to −2.11 GPa.…”

Section: Resultsmentioning

confidence: 99%

“…Ta-rich Ta-Zr-N coatings exhibited enhanced toughness with high hardness [4,5]. In a previous study [6], low-Zr-content Ta 1−x Zr x N y thin films (x = 0-0.17, y = 0.86-1.03) fabricated through conventional reactive direct-current (DC) magnetron co-sputtering exhibited desirable mechanical properties and a restricted increase in surface roughness from 0.9-1.5 nm to 1.2-1.7 nm after annealing at 600 • C in a 15-ppm O 2 -N 2 atmosphere for 4 h. The chemical inertness of these films against commercial moldable SiO 2 -B 2 O 3 -BaO-based glass after 500 thermal cycles was experimentally confirmed.…”

Section: Introductionmentioning

confidence: 99%

Ta–Zr–N Thin Films Fabricated through HIPIMS/RFMS Co-Sputtering

Chang

You

2017

Coatings

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Ta-Zr-N thin films were fabricated through co-deposition of radio-frequency magnetron sputtering and high-power impulse magnetron sputtering (HIPIMS/RFMS co-sputtering). The oxidation resistance of the fabricated films was evaluated by annealing the samples in a 15-ppm O 2 -N 2 atmosphere at 600 • C for 4 and 8 h. The mechanical properties and surface roughness of the as-deposited and annealed thin films were evaluated. The results indicated that the HIPIMS/RFMS co-sputtered Ta-Zr-N thin films exhibited superior mechanical properties and lower surface roughness than did the conventional direct current-sputtered Ta-Zr-N thin films and HIPIMS-fabricated ZrN x thin films in both the as-deposited and annealed states.

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“…Fundamental understanding of the origins of toughness is not widely studied, while progress in this area can only be achieved through atomic-and electronic-level understanding of the origins of brittleness vs. ductility. Such studies are, however, relatively few [16][17][18][19]. Ab initio theoretical studies, using density functional theory DFT calculations, are well adapted for such design by providing information concerning the relationship between electronic structure and mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN

Bouamama

Djémia

Benhamida

2015

J. Phys.: Conf. Ser.

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View the article online for updates and enhancements. Related contentRelationships between composition and properties of (Cr/Ti)SiN and (Cr/Ti)CN alloys: anab initio study J Houska, J E Klemberg-Sapieha and L Martinu -Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic Souraya Goumri-Said, Haci Ozisik, Engin Deligoz et al. Abstract: First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a 0 and of the single-crystal elastic constants c ij for ternary metal nitrides Ta x Me 1-x N (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for Ta x Me 1-x N alloys in the whole composition range which implies these cubic Ta x Mo 1-x N and Ta x W 1-x N ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c 44 , the Cauchy pressure (c 12 -c 44 ), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline Ta x Me 1-x N alloys considering the special case of an isotropic medium with no crystallographic texture.

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Electronic structure and mechanical properties of ternary ZrTaN alloys studied byab initiocalculations and thin-film growth experiments

Cited by 48 publications

References 77 publications

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

Ta–Zr–N Thin Films Fabricated through HIPIMS/RFMS Co-Sputtering

First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN

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Electronic structure and mechanical properties of ternary ZrTaN alloys studied byab initiocalculations and thin-film growth experiments

Cited by 48 publications

References 77 publications

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

Ta–Zr–N Thin Films Fabricated through HIPIMS/RFMS Co-Sputtering

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

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First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN