Solid solution hardening of vacancy stabilized Ti W1−B2

Euchner, Holger; Mayrhofer, P.H.; Riedl, H.; Klimashin, Fedor F.; Limbeck, Andreas; Polcik, P.; Kolozsvári, S.

doi:10.1016/j.actamat.2015.08.048

Cited by 50 publications

(22 citation statements)

References 26 publications

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“…Similar off-stoichiometry has been reported also for Ti-Al-N films synthesised using chemical vapour deposition [33]. In contrast to the Ti-Al-N system, vacancies and other point defects have been shown to change the phase stability in the Al-Cr-O [34] and Ti-W-B [35] systems.…”

Section: Introductionsupporting

confidence: 77%

Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases

Pacher

Mayrhofer

Holec

2017

Surface and Coatings Technology

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Quantum mechanical calculations had been previously applied to predict phase stability in many ternary and multinary nitride systems. While the predictions were very accurate for the Ti-Al-N system, some discrepancies between theory and experiment were obtained in the case of other systems. Namely, in the case of Ta-Al-N, the calculations tend to overestimate the minimum Al content necessary to obtain a metastable solid solution with a cubic structure. In this work, we present a comprehensive study of the impact of vacancies on the phase fields in quasi-binary TaN-AlN and NbN-AlN systems. Our calculations clearly show that presence of point defects strongly enlarges the cubic phase field in the TaN-AlN system, while the effect is less pronounced in the NbN-AlN case. The present phase stability predictions agree better with experimental observations of physical vapour deposited thin films reported in the literature than that based on perfect, non-defected structures. This study shows that a representative structural model is crucial for a meaningful comparison with experimental data.

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Section: Introductionsupporting

confidence: 77%

Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases

Pacher

Mayrhofer

Holec

2017

Surface and Coatings Technology

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“…With increasing W content, all peaks are shifted on the right at 0.2 • for Ti 0.78 W 0.22 B 2 and at 0.27 • for Ti 0.58 W 0.42 B 2 concerning TiB 2 , as shown in Figure 1. This indicates the replacing of Ti by W. The same effect was observed in TiB 2 doped by Si and Ta [21,22] and in coating TiWB [23]. J. Ch.…”

Section: X-ray Diffraction (Xrd)supporting

confidence: 67%

Influence of W Addition on Microstructure and Resistance to Brittle Cracking of TiB2 Coatings Deposited by DCMS

et al. 2021

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The aim of this work was to determine the influence of the tungsten addition to TiB2 coatings on their microstructure and brittle cracking resistance. Four coatings of different compositions (0, 7, 15, and 20 at.% of W) were deposited by magnetron sputtering from TiB2 and W targets. The coatings were investigated by the following methods: X-ray diffraction (XRD), transmission electron microscopy (TEM), atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). All coatings had a homogeneous columnar structure with decreasing column width as the tungsten content increased. XRD and XPS analysis showed the presence of TiB2 and nonstoichiometric TiBx phases with an excess or deficiency of boron depending on composition. The crystalline size decreased from 27 nm to 10 nm with increasing W content. The brittle cracking resistance improved with increasing content of TiBx phase with deficiency of B and decreasing crystalline size.

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“…Incorporation of oxygen in Ti 1Àx Al x N leads to formation of metal vacancies, hence, making their treatment in theoretical models indispensable. [74][75][76] Arguments based on the energy of formation used to support experimental observations of often puzzling phase composition have been also applied to elucidate, for example, Si partitioning in TiAl intermetallics, [77] O-vacancy clustering in iron [78] or Fe atoms in Fe-Ti alloys, [79] to corroborate atom probe data of carbides in a Hf-Mo-C alloy, [80] to rationalize structure and mechanical properties of oxynitrides, [75,76,81] or to study borides, [82,83] a novel perspective class for hard coating applications.…”

Section: Phase Stabilitymentioning

confidence: 99%

Atomistic Modeling‐Based Design of Novel Materials

Holec¹,

Zhou

Riedl

et al. 2017

Adv Eng Mater

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Modern materials science increasingly advances via a knowledge-based development rather than a trialand-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples. of the Deutsche Forschungsgemeinschaft (DFG). D.M. acknowledges the Collaborative Research Center SFB-TR 87/2 "Pulsed high power plasmas for the synthesis of nanostructured functional layers" of the DFG. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC).

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Solid solution hardening of vacancy stabilized Ti W1−B2

Cited by 50 publications

References 26 publications

Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases

Vacancy-driven extended stability of cubic metastable Ta-Al-N and Nb-Al-N phases

Influence of W Addition on Microstructure and Resistance to Brittle Cracking of TiB2 Coatings Deposited by DCMS

Atomistic Modeling‐Based Design of Novel Materials

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