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

Alling, B.; Höglund, Carina LU ; Hall-Wilton, Richard LU and Hultman, L. (2011) In Applied Physics Letters 98(24).
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]
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Applied Physics Letters
volume
98
issue
24
publisher
American Institute of Physics
external identifiers
  • wos:000291803600028
  • scopus:79960591958
ISSN
0003-6951
DOI
10.1063/1.3600059
language
English
LU publication?
yes
id
4e0efc6d-c39f-46f2-b71d-7bfea818e772 (old id 2049342)
date added to LUP
2011-07-26 13:10:31
date last changed
2017-01-01 03:10:33
@article{4e0efc6d-c39f-46f2-b71d-7bfea818e772,
  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]},
  articleno    = {241911},
  author       = {Alling, B. and Höglund, Carina and Hall-Wilton, Richard and Hultman, L.},
  issn         = {0003-6951},
  language     = {eng},
  number       = {24},
  publisher    = {American Institute of Physics},
  series       = {Applied Physics Letters},
  title        = {Mixing thermodynamics of TM1-xGdxN (TM=Ti, Zr, Hf) from first principles},
  url          = {http://dx.doi.org/10.1063/1.3600059},
  volume       = {98},
  year         = {2011},
}