Mixing thermodynamics of TM(1-x)Gd(x)N (TM=Ti, Zr, Hf) from first principles
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 24, 241911- p.Article in journal (Refereed) Published
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.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-69859DOI: 10.1063/1.3600059ISI: 000291803600028OAI: oai:DiVA.org:liu-69859DiVA: diva2:433427
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.
Copyright: American Institute of Physics