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

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

doi:10.1063/1.3600059

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

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

Research output: Contribution to journal › Article › peer-review

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]

Original language	English
Article number	241911
Journal	Applied Physics Letters
Volume	98
Issue number	24
DOIs	https://doi.org/10.1063/1.3600059
Publication status	Published - 2011

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Physical Sciences
Natural Sciences

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10.1063/1.3600059

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@article{4e0efc6dc39f46f2b71d7bfea818e772,

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

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]",

author = "B. Alling and Carina H{\"o}glund and Richard Hall-Wilton and L. Hultman",

year = "2011",

doi = "10.1063/1.3600059",

language = "English",

volume = "98",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics (AIP)",

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T1 - Mixing thermodynamics of TM1-xGdxN (TM=Ti, Zr, Hf) from first principles

AU - Alling, B.

AU - Höglund, Carina

AU - Hall-Wilton, Richard

AU - Hultman, L.

PY - 2011

Y1 - 2011

N2 - 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]

AB - 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]

U2 - 10.1063/1.3600059

DO - 10.1063/1.3600059

M3 - Article

SN - 0003-6951

VL - 98

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 24

M1 - 241911

ER -

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

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