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Mixing thermodynamics of TM1-xGdxN (TM=Ti, Zr, Hf) from first principles

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Author

  • B. Alling
  • Carina Höglund
  • Richard Hall-Wilton
  • L. Hultman

Summary, in English

The mixing thermodynamics of GdN with TiN, ZrN, and HfN is studied using first-principles methods. We find that while Ti1-xGdxN has a strong preference for phase separation due to the large lattice mismatch, Zr1-xGdxN and Hf1-xGdxN readily mix, possibly in the form of ordered compounds. In particular, ZrGdN2 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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3600059]

Publishing year

2011

Language

English

Publication/Series

Applied Physics Letters

Volume

98

Issue

24

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Physical Sciences
  • Natural Sciences

Status

Published

ISBN/ISSN/Other

  • ISSN: 0003-6951