Site preference, thermodynamic, and magnetic properties of the ternary Laves phase Ti(Fe₁ – ₓAlₓ)₂ with the crystal structure of the MgZn₂-type
METADATA ONLY
Loading...
Author / Producer
Date
2006-04
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
METADATA ONLY
Data
Rights / License
Abstract
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(Fe1- 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 theta site. Heat of formation has been measured for Ti(Fe0.5Al0.5)(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.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
97 (4)
Pages / Article No.
450 - 460
Publisher
Hanser
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Ternary titanium aluminides; Crystal chemistry; Site occupancy; Diffraction (X-ray/neutron powder and X-ray single crystal); Thermodynamics and ab-initio calculation