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Effects of high pressure on ScMN2-type (M = V, Nb, Ta) phases studied by density functional theory
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5670-7644
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-1785-0864
2019 (English)In: Results in Physics, ISSN 2211-3797, Vol. 13, article id 102293Article 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 their high-pressure properties have not been studied. Here, we have used first-principles calculations to study their thermodynamic stability, elastic and electronic properties at high-pressure. We have used density functional theory to calculate the formation enthalpy relative to the competing binary phases, electronic density of states and elastic constants (c(ij)), bulk (B), shear (G) and Youngs (E) modulus as the pressure is varied from 0 to 150 GPa. Our results show that when the pressure increases from 0 to 150 GPa, elastic constants, bulk, shear and elastic moduli increase in the range 53-216% for ScTaN2, 72-286% for ScNbN2, and 61-317% for ScVN2.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 13, article id 102293
Keywords [en]
ScTaN2; Inverse MAX phase; High pressure; Density functional theory
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-159276DOI: 10.1016/j.rinp.2019.102293ISI: 000476618700182OAI: oai:DiVA.org:liu-159276DiVA, id: diva2:1341140
Note

Funding Agencies|Swedish Research Council (VR) [2016-03365]; Knut and Alice Wallenberg Foundation through the Wallenberg Academy Fellows program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2019-08-07 Created: 2019-08-07 Last updated: 2019-10-16Bibliographically 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)
Opponent
Supervisors
Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-10-16Bibliographically approved

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Pilemalm, RobertSimak, SergeyEklund, Per
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