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Properties of multilayered and multicomponent nitride alloys from first principles
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

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 Ti1−xAlxN 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 TixXyAl1xyN (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 TixNbyAl1−x−yN. 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 TixXyAl1xyN (X=Zr, Hf, Nb, V, Ta).  

Abstract [sv]

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 Ti1xAlxN 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 TixXyAl1xyN (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 som hårda beläggningar. Variationen av Young’s moduli materialen i bulk har gett en pålitlig deskriptor för att undersöka Young’s moduli koherenta multilager.

Debye-modellen används för att undersöka hög-temperatur-termodynamiken och spinodalt sönderfall hos TixNbyAl1−x−yN. Vi visar att trots att vibrationers effekt på Gibbs fria energi för blandning är stor påverkas inte de lokala tendenserna för spinodalt sönderfall. En kvasiharmonisk Debye-modell jämförs med resultat från molekyldynamiksimuleringar för att förutsäga utvidgningskoefficienter för TixXyAl1−x−yN (X=Zr, Hf, Nb, V, Ta). 

Abstract [de]

Diese Arbeit ist eine theoretische Untersuchung der Eigenschaften von mehrschichtigen und mehrkomponentigen Nitridlegierungen, insbesondere deren Mischungs- Thermodynamik und elastischen Verhalten. Eine systematische Untersuchung von Eigenschaften einer großen Klasse von Materialien, wie zum Beispiel fester Lösungen von Mehrkomponenten-Nitriden, ist im Einklang mit dem zeitgenössischen Hochdurchsatzverfahren für die Suche nach neuen Materialien. In dieser Arbeit benchmarken und nutzen wir einfache, aber effiziente methodische Frameworks zur Vorhersage der Mischungs-Thermodynamik, der Verteilung des Elastizitätsmoduls von Mehrschichtlegierungen und der linearen thermischen Ausdehnung von festen, quaternären Nitrid-Lösungen. Wir zeigen durch genaue Ab-initio-Berechnungen, dass Ti1−xAlxN Mischkristalle durch Grenzflächenwirkungen stabilisiert werden, wenn sie kohärent zwischen TiN Schichten entlang (001) sandwichartig angeordnet sind. Die genauen elastischen Konstanten von kubischen TixXyAl1−x−yN (X = Zr, Hf, Nb, V, Ta) Mischkristallen und deren Mehrfachschichten bei 0 Kelvin werden abgeleitet und ein analytischer Vergleich der Festigkeit und Duktilität zeigt das Potential dieser Materialien in Hartbeschichtungsanwendungen. Das Debye-Modell wird verwendet, um die Hochtemperatur-Thermodynamik und die spinodale Entmischung von TixNbyAl1−x−yN aufzudecken. Wir zeigen, dass sich die lokale Tendenzen zur spinodalen Entmischung nicht ändern, obwohl die Wirkung von Vibrationen auf die Gibbs-Energie großist. Ein quasi-harmonisches Debye-Modell wird gegen die Ergebnisse von Moleküldynamik-Simulationen gebenchmarkt, um die thermische Ausdehnungskoeffizienten von TixXyAl1−x−yN (X=Zr, Hf, Nb, V, Ta) vorherzusagen.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2018. , p. 63
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1898
National Category
Applied Mechanics
Identifiers
URN: urn:nbn:se:liu:diva-145091DOI: 10.3384/diss.diva-145091ISBN: 9789176853825 (print)OAI: oai:DiVA.org:liu-145091DiVA, id: diva2:1181831
Public defence
2018-02-28, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Opponent
Supervisors
Note

I den tryckta versionen är det ena serienamnet felaktigt. I den elektroniska versionen är detta ändrat till korrekt "Linköping Studies in Science and Technology. Dissertations"

Available from: 2018-02-09 Created: 2018-02-09 Last updated: 2018-02-09Bibliographically approved
List of papers
1. Special quasirandom structure method in application for advanced properties of alloys: A study on Ti0.5Al0.5N and TiN/Ti0.5Al0.5N multilayer
Open this publication in new window or tab >>Special quasirandom structure method in application for advanced properties of alloys: A study on Ti0.5Al0.5N and TiN/Ti0.5Al0.5N multilayer
2015 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 103, p. 194-199Article in journal (Refereed) Published
Abstract [en]

The special quasirandom structure (SQS) approach is a successful technique for modelling of alloys, however it breaks inherently the point symmetry of the underlying crystal lattice. We demonstrate that monocrystalline and polycrystalline elastic moduli can scatter significantly depending on the chosen SQS model and even on the supercell orientation in space. Also, we demonstrate that local disturbances, such as vacancies or interfaces change the SQS configuration in a way, that significantly affects the values of the calculated physical properties. Moreover, the diversity of local environments in random alloys results in a large variation of the calculated local properties. We underline that improperly chosen, generated or handled SQS may result in erroneous theoretical findings. The challenges of the SQS method are discussed using bulk Ti0.5Al0.5N alloy and TiN/Ti0.5Al0.5N multilayer as model systems. We present methodological corrections for the mindful application of this approach in studies of advanced properties of alloys.

Place, publisher, year, edition, pages
Elsevier, 2015
Keywords
Modelling alloys; Special quasirandom structure approach; Elastic constants; Vacancy formation energy; Multilayers
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-118022 (URN)10.1016/j.commatsci.2015.03.030 (DOI)000353377100024 ()
Note

Funding Agencies|SSF project Designed Multicomponent coatings, MultiFilms; Erasmus Mundus Programme of the European Commission within the Doctoral Programme DocMASE; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D.I. Mendeleev Fund Program; Swedish Research Council (VR)

Available from: 2015-05-21 Created: 2015-05-20 Last updated: 2018-02-09
2. Coherency effects on the mixing thermodynamics of cubic Ti1-xAlxN/TiN(001) multilayers
Open this publication in new window or tab >>Coherency effects on the mixing thermodynamics of cubic Ti1-xAlxN/TiN(001) multilayers
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 17, p. 174201-Article in journal (Refereed) Published
Abstract [en]

In this work, we discuss the mixing thermodynamics of cubic (B1) Ti1-xAlxN/TiN(001) multilayers. We show that interfacial effects suppress the mixing enthalpy compared to bulk Ti1-xAlxN. The strongest stabilization occurs for compositions in which the mixing enthalpy of bulk Ti1-xAlxN has its maximum. The effect is split into a strain and an interfacial (or chemical) contribution, and we show that both contributions are significant. An analysis of the local atomic structure reveals that the Ti atoms located in the interfacial layers relax significantly different from those in the other atomic layers of the multilayer. Considering the electronic structure of the studied system, we demonstrate that the lower Ti-site projected density of states at epsilon(F) in the Ti1-xAlxN/TiN multilayers compared to the corresponding monolithic bulk explains a decreased tendency toward decomposition.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2016
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-129166 (URN)10.1103/PhysRevB.93.174201 (DOI)000375990200003 ()
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL [10-0026]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Multiscale computational-design of novel hard nanostructure coatings; Swedish Research Council (VR) [2015-04391, 621-2012-4401, 2014-4750]; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program [8.1.18.2015]; LiLi-NFM; Swedish Government Strategic Research Area Grant in Materials Science

Available from: 2016-06-13 Created: 2016-06-13 Last updated: 2018-02-09
3. Growth and thermal stability of TiN/ZrAlN: Effect of internal interfaces
Open this publication in new window or tab >>Growth and thermal stability of TiN/ZrAlN: Effect of internal interfaces
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2016 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 121, p. 396-406Article in journal (Refereed) Published
Abstract [en]

Wear resistant hard films comprised of cubic transition metal nitride (c-TMN) and metastable c-AlN with coherent interfaces have a confined operating envelope governed by the limited thermal stability of metastable phases. However, equilibrium phases (c-TMN and wurtzite(w)-AlN) forming semicoherent interfaces during film growth offer higher thermal stability. We demonstrate this concept for a model multilayer system with TiN and ZrAlN layers where the latter is a nanocomposite of ZrN- and AlN-rich domains. The interfaces between the domains are tuned by changing the AlN crystal structure by varying the multilayer architecture and growth temperature. The interface energy minimization at higher growth temperature leads to formation of semicoherent interfaces between w-AlN and c-TMN during growth of 15 nm thin layers. Ab initio calculations predict higher thermodynamic stability of semicoherent interfaces between c-TMN and w-AlN than isostructural coherent interfaces between c-TMN and c-AlN. The combination of a stable interface structure and confinement of w-AlN to nm-sized domains by its low solubility in c-TMN in a multilayer, results in films with a stable hardness of 34 GPa even after annealing at 1150 degrees C. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
Pergamon Press, 2016
Keywords
Thermal stability, TM-Al-N multilayer films, Nanostructured materials, Interface energy, Three-dimensional atom probe (3DAP), Transmission electron microscopy
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-132827 (URN)10.1016/j.actamat.2016.07.006 (DOI)000386984500038 ()
Note

Funding Agencies|Swedish Research Council (VR grant) [621-2012-4401]; Swedish Foundation for Strategic Research (SSF) through the program MultiFilms [RMA08-0069]; Swedish government strategic research area grant in material science AFM - SFO MatLiU [2009-00971]; EUs Erasmus Mundus graduate school in Material Science and Engineering (DocMASE); Swedish Governmental Agency for Innovation Systems [VINNMer 2011-03464, 2013-02355]; EU-funded project AME-Lab (European Regional Development Fund) [C/4-EFRE-13/2009/Br]; DFG; federal state government of Saarland [INST 256/298-1 FUGG]

Available from: 2016-12-06 Created: 2016-11-30 Last updated: 2018-02-09
4. Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers
Open this publication in new window or tab >>Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers
Show others...
2017 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 127, p. 124-132Article in journal (Refereed) Published
Abstract [en]

We give a comprehensive overview of the elastic properties of cubic quaternary transition metal nitride alloys and coherent nitride multilayers for design of wear resistant hard coatings. The elastic stiffness constants of the alloys are calculated using the special quasirandom structure method. For multilayers with sharp interfaces we prove the applicability of a linear-elasticity approximation and show that it can be used with success instead of performing direct computationally demanding ab initio calculations. We explore the trends and the potential of multicomponent alloying in engineering the strength and ductility of both, quaternary alloys and their multilayers. We investigate X(i-x-y)TixAlyN alloys where Xis Zr, Hf, V, Nb or Ta, and present an analysis based on increasing x. We show that with increasing Ti content ductility can increase in each alloy. Elastic isotropy is observed only in (Zr,Hf,V)((i-x-y))TixAlyN alloys in the middle of the compositional triangle, otherwise a high Youngs modulus is observed along [001]. We predict that coherent TiN/X(1-x-y)TixAlyN and ZrN/X(i-x-3)TixAlyN alloy multilayers with the [111] interfacial direction show increasing ductility with increasing x, while the multilayers with the [001] orientation become more brittle. We show that the Youngs moduli variation in the parent bulk quaternary nitride alloy provide a reliable descriptor to screen the Youngs modulus of coherent multilayers in high-throughput calculations. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD, 2017
Keywords
Ab initio calculations; Elastic properties; Transition metal nitride alloys; Multicomponent; Multilayers
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:liu:diva-136865 (URN)10.1016/j.actamat.2017.01.017 (DOI)000397362600012 ()
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL Grant [10-0026]; MERA.NET [2013-02355]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.000]

Available from: 2017-04-30 Created: 2017-04-30 Last updated: 2018-02-09

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