Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 43, Issue 2, Pages 319-324Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2007.11.008
Keywords
interatomic potentials; crystal structure; lattice dynamics
Categories
Funding
- 973 Project in China [2006CB605101]
- Youthful Nature Science Foundation of Beijing University of Chemical Technology [QN0618]
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An atomistic simulation of the structural properties of the UCu5TAl6 compounds, where T is Cr, Mn, Fe, has been carried out using interatomic pair potentials based on the lattice inversion method. The calculated lattice parameters are in good agreement with the experimental data. Furthermore, some simple mechanical properties such as the elastic constants and bulk modulus are investigated for these materials. It is noted that, the total and partial phonon densities of states are first evaluated for the UCu5TAl6 compounds with ThMn12-type structure. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes. (C) 2007 Elsevier B.V. All rights reserved.
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