Experimental and computational study on the phase stability of Al-containing cubic transition metal nitrides

Rovere, Florian; Mušić, Denis; Ershov, Sergey; Baben, Moritz to; Fuß, H.-G.; Mayrhofer, P.H.; Schneider, Jochen M.

doi:10.1088/0022-3727/43/3/035302

Cited by 91 publications

(71 citation statements)

References 82 publications

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“…2), in a very good agreement with the previously reported value of 0.54 obtained with a DC process employing substrate rotation and significantly shorter target-to-substrate distance. 60 The consequences of such growth conditions for the evolution of the spatially resolved chemical composition are revealed here by atom probe tomography (see Fig. 4).…”

Section: Discussionmentioning

confidence: 91%

Extended metastable Al solubility in cubic VAlN by metal-ion bombardment during pulsed magnetron sputtering: film stress vs subplantation

Greczyński

Mráz

Rueß

et al. 2017

Journal of Applied Physics

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The self-archived version of this journal article is available at Linköping University Electronic Press: http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-139557 N.B.: When citing this work, cite the original publication.Greczynski, G., Mraz, S., Ruess, H., Hans, M., Lu, J., Hultman, L., Schneider, J. M., (2017) AbstractDynamic ion-recoil mixing of near-film-surface atomic layers is commonly used to increase the metastable solubility limit xmax in otherwise immiscible thin film systems during physical vapor deposition. Recently, Al subplantation achieved by irradiating film growth surface with Al + metalion flux was shown to result in an unprecedented xmax for VAlN, far above values obtained with gas ion irradiation. However, it is reasonable to assume that ion irradiation necessary for subplantation also leads to a compressive stress σ buildup. In order to separate the effects of Al + bombardment on σ and xmax, and realize low-stress high-xmax nitride alloys, we grow metastable

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Section: Discussionmentioning

confidence: 91%

Extended metastable Al solubility in cubic VAlN by metal-ion bombardment during pulsed magnetron sputtering: film stress vs subplantation

Greczyński

Mráz

Rueß

et al. 2017

Journal of Applied Physics

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“…28 The difference has been explained in terms of volume mismatch, favoring nucleation and growth, and the electronic structure as driving forces for phase separation, allowing for spinodal decomposition. [29][30][31] These decomposition mechanisms give a)…”

Section: à3mentioning

confidence: 99%

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Kerdsongpanya

Alling

Eklund

2013

Journal of Applied Physics

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We have used first-principles calculations to investigate the trends in mixing thermodynamics of ScN-based solid solutions in the cubic B1 structure. 13 different Sc1−xMxN (M = Y, La, Ti, Zr, Hf, V, Nb, Ta, Gd, Lu, Al, Ga, In) and three different ScN1−xAx (A = P, As, Sb) solid solutions are investigated and their trends for forming disordered or ordered solid solutions or to phase separate are revealed. The results are used to discuss suitable candidate materials for different strategies to reduce the high thermal conductivity in ScN-based systems, a material having otherwise promising thermoelectric properties for medium and high temperature applications. Our results indicate that at a temperature of T = 800 °C, Sc1−xYxN; Sc1−xLaxN; Sc1−xGdxN, Sc1−xGaxN, and Sc1−xInxN; and ScN1−xPx, ScN1−xAsx, and ScN1−xSbx solid solutions have phase separation tendency, and thus, can be used for forming nano-inclusion or superlattices, as they are not intermixing at high temperature. On the other hand, Sc1−xTixN, Sc1−xZrxN, Sc1−xHfxN, and Sc1−xLuxN favor disordered solid solutions at T = 800 °C. Thus, the Sc1−xLuxN system is suggested for a solid solution strategy for phonon scattering as Lu has the same valence as Sc and much larger atomic mass.

Funding Agencies|Swedish Research Council (VR)|621-2009-5258621-2012-4430621-2011-4417|Linnaeus Strong Research Environment LiLi-NFM||Swedish Foundation for Strategic Research||Linkoping Center in Nanoscience and technology (CeNano)||

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“…is chosen which has shown that they can improve CrN thermal stability as well as mechanical properties. 136,147,[162][163][164][165][166][167][168][169] Despite the fact that the mechanical properties of CrN has been well studied. The electrical properties of CrN are still controversial with conclusion varying from report to report.…”

Section: Review Of Chromium Nitride (Crn)mentioning

confidence: 99%

Design of Transition-Metal Nitride Thin Films for Thermoelectrics

Kerdsongpanya

2015

Linköping Studies in Science and Technology. Dissertations

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Thermoelectric devices are one of the promising energy harvesting technologies, because of their ability to convert heat (temperature gradient) to electricity by the Seebeck effect. Furthermore, thermoelectric devices can be used for cooling or heating by the inverse effect (Peltier effect). Since this conversion process is clean, with no emission of greenhouse gases during the process, this technology is attractive for recovering waste heat in automobiles or industries into usable electricity. However, the conversion efficiency of such devices is rather low due to fundamental materials limitations manifested through the thermoelectric figure of merit (ZT ). Thus, there is high demand on finding materials with high ZT or strategies to improve ZT of materials.In this thesis, I discuss the basics of thermoelectrics and how to improve ZT of materials, including present-day strategies. Based on these ideas, I propose a new class of materials for thermoelectric applications: transition-metal nitrides, mainly ScN, CrN and their solid solutions. Here, I employed both experimental and theoretical methods to synthesize and study their thermoelectric properties. My study envisages ways for improving the thermoelectric figure of merit of ScN and possible new materials for thermoelectric applications.The results of my studies show that ScN is a promising thermoelectric material since it exhibits high thermoelectric power factor 2.5×10 −3 Wm −1 K −2 at 800 K, due to low metallic-like electrical resistivity while retained relatively large Seebeck coefficient. My studies on thermal conductivity of ScN also suggest a possibility to control thermal conductivity by tailoring the microstructure of ScN thin films. Furthermore, my theoretical studies on effects of impurities and stoichiometry on the electronic structure of ScN suggest the possibly to improve ScN ZT by stoichiometry tuning and doping. For CrN and Cr1−xScxN solid solution thin films, the results show that the power factor of CrN (8×10 −4Wm −1 K −2 at 770 K) can be retained for the solid solution Cr0.92Sc0.08N. Finally, density functional theory was used to enable a systematic predictionbased strategy for optimizing ScN thermoelectric properties via phase stability of solid solutions. Sc1−xGdxN and Sc1−xLuxN are stabilized as disordered solid solutions, while in the Sc-Nb-N and Sc-Ta-N systems, the inherently layered ternary structures ScNbN2 and ScTaN2 are stable. Svensk sammanfattningSedan den industriella revolutionen har fossila bränslen varit vår huvudkälla till energi i motorer för transport, elproduktion och uppvärmning av byggnader. Eftersom mänskligheten och vår teknik växer för varje år som går, fortsätter efterfrågan på fossila bränslen att öka. Med tanke på att fossila bränslen inte är förnybara, riskerar vi att de tar slut. Dessutom är resultatet av denna ständiga förbränning av fossila bränslen generering av växthusgaser, t.ex. kolmonoxid och koldioxid, som orsakar klimatförändringar, som ett ytterligare problem. Således finns det ett ökande behov...

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Experimental and computational study on the phase stability of Al-containing cubic transition metal nitrides

Cited by 91 publications

References 82 publications

Extended metastable Al solubility in cubic VAlN by metal-ion bombardment during pulsed magnetron sputtering: film stress vs subplantation

Extended metastable Al solubility in cubic VAlN by metal-ion bombardment during pulsed magnetron sputtering: film stress vs subplantation

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Design of Transition-Metal Nitride Thin Films for Thermoelectrics

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