A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

Ou, Pengfei; Wang, Jiong; Shang, Shun‐Li; Chen, Li; Du, Yong; Liu, Zhe; Zheng, Feng

doi:10.1016/j.surfcoat.2015.01.024

Cited by 41 publications

(15 citation statements)

References 71 publications

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“…The solid-state transitions in the Nb–N system, while still under controversy, are already described in the literature. , There, additional Nb-rich phases, like β-Nb 2 N and γ-Nb 4 N 3 , appear during the transition from Nb to NbN. However, in our case, no such additional phases appear according to XRD and TEM results.…”

Section: Resultssupporting

confidence: 53%

A Chemical Vapor Deposition Route to Epitaxial Superconducting NbTiN Thin Films

et al. 2017

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Section: Resultssupporting

confidence: 53%

A Chemical Vapor Deposition Route to Epitaxial Superconducting NbTiN Thin Films

et al. 2017

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“…Namely, this means lower values of fracture toughness in oxynitrides with respect to nitrides, and that titanium-based coatings should be more brittle than vanadium-based ones. The nitride trends are also consistent with available Cauchy's pressure data [1,44]. These predicted trends in toughness can be compared with the experimentally measured values from micro-cantilever tests (Table 2), where the measured fracture toughness data confirm the prediction that the vanadium-based and pure nitride materials are tougher than the other materials.…”

Section: Discussionsupporting

confidence: 79%

From quantum to continuum mechanics: studying the fracture toughness of transition metal nitrides and oxynitrides

Gibson

Rezaei

Rueß

et al. 2017

Materials Research Letters

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We show here, based on VAlN, TiAlN and the related oxynitrides, that the (brittle) fracture and elastic properties may be consistently modelled from quantum-to continuum mechanics using micromechanical testing to link both scales. The measured elastic moduli match closely with those predicted by density functional theory calculations. Good agreement was also observed between the microcantilever bending experiments and cohesive-zone-finite element modelling. These scale-bridging data serve as a baseline for future improvements of the fracture toughness of these coating systems based on microstructure and coating architecture optimization. IMPACT STATEMENTWe link ab initio calculations with finite element modelling using micro-mechanical testing to consistently model the elastic and fracture behaviour of transition metal nitrides and oxynitrides. ARTICLE HISTORY

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“…The solubility limit of Al in TMNs is determined by both kinetics during film growth and thermodynamics of constituent phases. Most binary TMNs are soluble in one another due to low cation size mismatch and low/negative enthalpy of formation, such as ZrN-HfN [37], TiN-TaN [38], ZrN-TaN [38], HfN-TaN [38], VN-TiN [39], and TiN-NbN [40]. While there are immiscible pairs such as ZrN-VN [39], TiN-ZrN [41], and TiN-HfN [37].…”

Section: Chemical Bondingmentioning

confidence: 99%