Structural and mechanical stability upon annealing of arc-deposited Ti–Zr–N coatings

Углов, В.В.; Анищик, В. М.; Zlotski, S.V.; Abadias, G.; Дуб, С. Н.

doi:10.1016/j.surfcoat.2007.09.035

Cited by 53 publications

(23 citation statements)

References 14 publications

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“…Transition-metal (TM) nitride refractory ceramics possess outstanding physical and mechanical properties, including extreme hardness [1][2][3], high toughness [4][5][6], thermal stability [7,8], chemical inertness [9,10], and good electrical conductivity [2,11], which renders them important for a large variety of applications ranging from wear-resistant protective coatings on tools employed in industrial machining [12,13] to diffusion barrier in electronic devices [14,15].…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

et al. 2017

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We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure titanium nitride (TiN), at temperatures ranging from 2200 to 3000 K. Our results show that the CD method extended beyond the linear-fitting rate-versus-force regime [Sangiovanni et al., Phys. Rev. B 93, 094305 (2016)] can efficiently determine metal vacancy migration rates in TiN, despite the low mobilities of lattice defects in this type of ceramic compound. We propose a computational method based on gamma-distribution statistics, which provides unambiguous definition of nonequilibrium and equilibrium (extrapolated) vacancy jump rates with corresponding statistical uncertainties. The acceleration-factor achieved in our implementation of nonequilibrium molecular dynamics increases dramatically for decreasing temperatures from 500 for T close to the melting point T m , up to 33 000 for T ≈ 0.7 T m .

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Section: Introductionmentioning

confidence: 99%

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

et al. 2017

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“…Due to excellent physical and mechanical properties, including high hardness [1][2][3] and toughness [4,5], chemical inertness [6], thermal stability [7], and good electrical conductivity [3], transition metal (TM) nitrides are widely applied as wear-resistant protective coatings for cutting tools [8] and engine components [9] and as diffusion barriers in electronic devices [10,11]. The properties and performances of TM nitride thin films depend on their micro-and nanostructure.…”

Section: Introductionmentioning

confidence: 99%

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

et al. 2015

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We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of TiN x (∼0.7 < x 1) elastic, thermal, and structural properties. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, the MD simulations presented in this paper reveal an unanticipated atomistic process, which controls the spontaneous formation of N self-interstitial/N vacancy (N I /N V ) pairs (Frenkel pairs), in defect-free TiN. This entails that the N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair N I and N V recombine within a fraction of ns; ∼50% of these processes result in the exchange of two nitrogen lattice atoms (N−N Exc ). Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired N I and N V point defects.

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“…Generally they have higher hardness than their binary nitride components [71][72][73][74][75][76]. It has been shown that Ti 1−x X x N (X= Zr, Hf, V, Nb, Ta) can form solid solution over the whole x range (0 < x < 1) and are thermodynamically stable in the rocksalt structure [77,78].…”

Section: Ternary Pseudo-binary Nitride Alloysmentioning

confidence: 99%

Properties of multilayered and multicomponent nitride alloys from first principles

Wang¹

2018

Linköping Studies in Science and Technology. Dissertations

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This thesis is a theoretical exploration of properties of multilayered and multicomponent nitride alloys, in particular their mixing thermodynamics and elastic behaviors. Systematic investigation of properties of a large class of materials, such as the multicomponent nitride solid solutions, is in line with the modern approach of high-throughput search of novel materials. In this thesis we benchmark and utilize simple but efficient methodological frameworks in predicting mixing thermodynamics, Young's moduli distribution of multilayer alloys and the linear thermal expansion of quaternary nitride solid solutions.We demonstrate by accurate ab-initio calculations that Ti 1−x Al x N solid solution is stabilized by interfacial effects if it is coherently sandwiched between TiN layers along (001). For TiN/AlN and ZrN/AlN multilayers we show higher thermodynamic stability with semicoherent interfaces than with isostructural coherent ones.Accurate 0 Kelvin elastic constants of cubic Ti x X y Al 1−x−y N (X=Zr, Hf, Nb, V, Ta) solid solutions and their multilayers are derived and an analytic comparison of strengths and ductility are presented to reveal the potential of these materials in hard coating applications. The Young's moduli variation of the bulk materials has provided a reliable descriptor to screen the Young's moduli of coherent multilayers.The Debye model is used to reveal the high-temperature thermodynamics and spinodal decomposition of Ti x Nb y Al 1−x−y N. We show that though the effect of vibration is large on the mixing Gibbs free energy the local spinoal decomposition tendencies are not altered. A quasi-harmonic Debye model is benchmarked against results of molecular dynamics simulations in predicting the thermal expansion coefficients of Ti x X y Al 1−x−y N (X=Zr, Hf, Nb, V, Ta).v Sammanfattning Denna avhandling är en teoretisk undersökning av egenskaperna hos multilager och multikomponentlegeringar av nitrider, särskilt deras blandningstermodynamik och elastiska egenskaper. Systematiska undersökningar av egenskaperna hos en stor materialfamilj, såsom fasta lösningar av multikomponentnitrider, ligger i linje med den moderna angreppsvinkeln av massundersökningar i sökandet efter nya material. I denna avhandling utvärderar och använder vi enkla men effektiva metodologiska ramverk för att förutsäga blandningstermodynamik, fördelning av Young's moduli multilager och den linjära termiska expansionen i kvaternära fasta lösningar av nitrider.Vi visar med precisa ab-initio-beräkningar att en fast lösning av Ti 1−x Al x N stabiliseras av gränssnittseffekter om den placeras koherent mellan TiN-skikt längs med (001). För multilager av TiN/AlN och ZrN/AlN påvisar vi högre termodynamisk stabilitet med semikoherenta gränsskikt än med isostrukturella koherenta. Precisa elastiska konstanter vid 0 K för kubiska fasta lösningar av Ti x X y Al 1−x−y N (X=Zr, Hf, Nb, V, Ta) och deras multilager beräknas och en analytisk jämförelse av deras hållfasthet och duktilitet presenteras för att visa dessa materials potential ...

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Structural and mechanical stability upon annealing of arc-deposited Ti–Zr–N coatings

Cited by 53 publications

References 14 publications

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Properties of multilayered and multicomponent nitride alloys from first principles

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