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

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Abstract

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]

Detaljer

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

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysik
  • Naturvetenskap
Originalspråkengelska
Artikelnummer241911
TidskriftApplied Physics Letters
Volym98
Utgåva nummer24
StatusPublished - 2011
PublikationskategoriForskning
Peer review utfördJa