Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations
- Author(s)
- Piotr Warczok, Florian Mittendorfer, Georg Kresse, Ales Kroupa, Herbert Ipser, Klaus Richter
- Abstract
The site preferences in the solid solution phase Hf5-xNbxGe4 (0 <x <3.8) were modelled with the "Compound Energy Formalism" model. The ground state energies of the end members calculated from ab initio density functional theory were taken as input parameters for the model. These ground state energies were computed for models with either fixed atomic positions or fully relaxed structures. The results of the former computation were used for the construction of a simplified model. Site fractions modelled with both, original and simplified models fit well to the experimental values, confirming the almost stepwise substitution mechanism in this compound. Non-linear trends of the lattice parameters found experimentally could be reproduced very well. Π2006 Elsevier Masson SAS. All rights reserved.
- Organisation(s)
- Department of Functional Materials and Catalysis, Computational Materials Physics
- External organisation(s)
- Czech Academy of Sciences
- Journal
- Solid State Sciences
- Volume
- 9
- Pages
- 159-165
- No. of pages
- 7
- ISSN
- 1293-2558
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1040 Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/thermodynamic-modelling-of-the-partially-ordered-solid-solution-hf5xnbxge4-supported-by-ab-initio-calculations(9013798b-b3e5-4573-ad80-49244912a079).html