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Thermodynamic Stability, Thermoelectric, Elastic and Electronic Structure Properties of ScMN2-Type (M = V, Nb, Ta) Phases Studied by ab initio Calculations
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5670-7644
Centre de Physique Théorique, Ecole Polytechnique, CNRS, Université Paris-Saclay, Route de Saclay, FR-91128 Palaiseau, France / Collège de France, 11 place Marcelin Berthelot, FR-75005 Paris, France.
Materials Modeling and Development Laboratory, NUST “MISIS”, RU-119991 Moscow, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
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2019 (English)In: Condensed Matter, ISSN 2410-3896, Vol. 4, no 2, article id 36Article in journal (Refereed) Published
Abstract [en]

ScMN2-type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb, but they have up to now not been much studied. However, based on the properties of binary ScN and its alloys, it is reasonable to expect these phases to be of relevance in a range of applications, including thermoelectrics. Here, we have used first-principles calculations to study their thermodynamic stability, elastic, thermoelectric and electronic properties. We have used density functional theory to calculate lattice parameters, the mixing enthalpy of formation and electronic density of states as well as the thermoelectric properties and elastic constants (cij), bulk (B), shear (G) and Young’s (E) modulus, which were compared with available experimental data. Our results indicate that the considered systems are thermodynamically and elastically stable and that all are semiconductors with small band gaps. All three materials display anisotropic thermoelectric properties and indicate the possibility to tune these properties by doping. In particular, ScVN2, featuring the largest band gap exhibits a particularly large and strongly doping-sensitive Seebeck coefficient.

Place, publisher, year, edition, pages
Basel: MDPI, 2019. Vol. 4, no 2, article id 36
Keywords [en]
ScTaN2; inverse MAX phase; thermoelectric properties; density functional theory
National Category
Physical Sciences Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-156671DOI: 10.3390/condmat4020036ISI: 000475286700002OAI: oai:DiVA.org:liu-156671DiVA, id: diva2:1313989
Note

Funding agencies: Swedish Research Council (VR) [2016-03365]; Knut and AliceWallenberg Foundation through the Academy Fellows Program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; European Res

Available from: 2019-05-07 Created: 2019-05-07 Last updated: 2019-07-30Bibliographically approved
In thesis
1. Theoretical and experimental studies of ternary and quaternary nitrides for machining and thermoelectric materials
Open this publication in new window or tab >>Theoretical and experimental studies of ternary and quaternary nitrides for machining and thermoelectric materials
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Alternative title[sv]
Teoretiska och experimentella studier av ternära och kvarternära nitrider för metallbearbetning och termoelektriska material
Abstract [en]

Nitrides are used as coatings and thin films for a wide range of applications. The study and use of nitrides in the recent decades have shifted towards ternary, quaternary or even higher order (complex) nitrides. There is an interest to use ternary and quaternary nitrides for machining and thermoelectric materials, because it gives the possibility to choose composition and thereby design the materials properties. This thesis presents research results on TiAlN and and TiAlN-based coatings that are used as hard coatings for machining and on ternary scandium nitrides that are of interest for thin films for thermoelectric applications. The high-pressure high-temperature behavior of cubic TiAlN deposited on cubic boron nitride has been experimentally studied. It has been shown that the spinodal decomposition, which means decomposition into cubic domains enriched in TiN and AlN, is delayed as a result of high pressure compared to ambient pressure. No chemical interaction between coating and substrate occurs. TiZrAlN has been theoretically and experimentally studied at high temperature. The results show that the when Zr-content is decreased and the Al-content is increased the decomposition route changes from nucleation and growth to spinodal decomposition. The microstructure evolution with temperature depends on the initial composition. In the case where the decompositon starts with only spinodal decomposition the microstructure at 1100 °C consists of domains that are larger than in the case where the decomposition occurs by nucleation and growth. ScMN2 (M=V, Nb, Ta) phases have been experimentally demonstrated for M=Nb and Ta in a few studies, but have not been much investigated. In this theseis, their crystal structure, stability, elastic properties, electronic structure and thermoelectric properties have been studied. At 0 K and 0 GPa it has been shown that these three phases are thermodynamically and elastically stable. Additionally, these are narrow-bandgap semiconductors and their thermoelectric properties can be tuned by doping. Pressure has a stabilizing effect on these structures. When pressure increases from 0-150 GPa the elastic constants and moduli increases in the range 53-317 %.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2019. p. 50
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1983
Keywords
materials science; thin film physics; nitrides, machining; thermoelectrics, materialvetenskap; tunnfilmsfysik; nitrider; metallbearbetning; termoelektricitet
National Category
Condensed Matter Physics Ceramics Other Materials Engineering
Identifiers
urn:nbn:se:liu:diva-155101 (URN)10.3384/diss.diva-155101 (DOI)9789176851142 (ISBN)
Public defence
2019-06-05, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
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Supervisors
Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-10-16Bibliographically approved

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Thermodynamic Stability, Thermoelectric, Elastic and Electronic Structure Properties of ScMN2-Type (M = V, Nb, Ta) Phases Studied by ab initio Calculations(1557 kB)130 downloads
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Pilemalm, RobertSimak, SergeiEklund, Per

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