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Mixing thermodynamics of TM(1-x)Gd(x)N (TM=Ti, Zr, Hf) from first principles
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
European Spallat Source ESS AB.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2837-3656
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 24, 241911- p.Article in journal (Refereed) Published
Abstract [en]

The mixing thermodynamics of GdN with TiN, ZrN, and HfN is studied using first-principles methods. We find that while Ti(1-x)Gd(x)N has a strong preference for phase separation due to the large lattice mismatch, Zr(1-x)Gd(x)N and Hf(1-x)Gd(x)N readily mix, possibly in the form of ordered compounds. In particular, ZrGdN(2) is predicted to order in a rocksalt counterpart to the L1(1) structure at temperatures below 1020 K. These mixed nitrides are promising candidates as neutron absorbing, thermally and chemically stable, thin film materials.

Place, publisher, year, edition, pages
American Institute of Physics , 2011. Vol. 98, no 24, 241911- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-69859DOI: 10.1063/1.3600059ISI: 000291803600028OAI: oai:DiVA.org:liu-69859DiVA: diva2:433427
Note
Original Publication: Björn Alling, Carina Höglund, R. Hall-Wilton and Lars Hultman, Mixing thermodynamics of TM(1-x)Gd(x)N (TM=Ti, Zr, Hf) from first principles, 2011, Applied Physics Letters, (98), 24, 241911. http://dx.doi.org/10.1063/1.3600059 Copyright: American Institute of Physics http://www.aip.org/ Available from: 2011-08-10 Created: 2011-08-08 Last updated: 2017-12-08

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Alling, BjörnHöglund, CarinaHultman, Lars

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