Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations

Autor(en)

Piotr Warczok, Florian Mittendorfer, Georg Kresse, Ales Kroupa, Herbert Ipser, Klaus Richter

Abstrakt

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(en)

Institut für Funktionelle Materialien und Katalyse, Computergestützte Materialphysik

Externe Organisation(en)

Czech Academy of Sciences

Journal

Solid State Sciences

Band

9

Seiten

159-165

Anzahl der Seiten

7

ISSN

1293-2558

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

1040 Chemie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9013798b-b3e5-4573-ad80-49244912a079