Site preference, thermodynamic, and magnetic properties of the ternary Laves phase Ti(Fe1-xAlx)2 with the crystal structure of the MgZn2-type

Autor(en)

Xinlin Yan, Xingqiu Chen, Andrij Grytsiv, Victor Timofey Witusiewicz, Peter Franz Rogl, Raimund Podloucky, Vladimir Pomjakushin, Gerald Giester

Abstrakt

Site preference and thermodynamic properties of the ternary Laves phase Ti(Fe1-xAlx)2 with MgZn2-type have been studied employing Rietveld refinement of X-ray and neutron powder diffraction data, X-ray single crystal data, and isoperibolic drop calorimetry techniques. A detailed relation between lattice parameters of Ti(Fe 1-xAlx)2 and the Al content in the Laves phase has been presented. The Rietvelt refinement revealed that Ti atoms occupy the 4f site in the MgZn2-type, whilst Fe and Al atoms randomly share the 2a and 6 h site. Heat of formation has been measured for Ti(Fe o.5Alo.5)2. For the ab initio density functional theory applications, a large number of structural models were investigated to calculate the concentration dependent (Al) heats of formation, magnetic structural stabilities, lattice parameters, and site occupancies, which are in good agreement with experiment.

Organisation(en)

Institut für Physikalische Chemie, Institut für Mineralogie und Kristallographie

Externe Organisation(en)

Rheinisch-Westfälische Technische Hochschule Aachen, Eidgenössische Technische Hochschule Zürich

Journal

International Journal of Materials Research

Band

97

Seiten

450-460

Anzahl der Seiten

11

ISSN

1862-5282

Publikationsdatum

2006

Peer-reviewed

Ja

ÖFOS 2012

105113 Kristallographie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/2ea08e2f-08d5-4747-af00-a2fbf4e82d9a