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Atomistic Simulation of Site Preference and Lattice Vibrations in UtXAl12-X ( T = Zr, Nb, Mo and Fe ) and their Related Hydrides

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Abstract:

The site preference and thermodynamic properties of UTxAl12-x (T = Zr, Nb, Mo and Fe) and their related hydrides are studied based on the pair potentials obtained by the lattice inversion method. The calculated result demonstrates that the stabilizing elements Zr, Nb, or Mo prefer to substitute for Al in 8i sites; and Fe atom preferentially substitutes for Al in the 8f site. The interstitial H atoms only occupy 2b interstitial sites in UTxAl12-x. The calculated lattice parameters coincide with the experimental values. In addition, the total and partial phonon densities of states are first evaluated for these compounds.

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Periodical:

Advanced Materials Research (Volumes 261-263)

Pages:

730-734

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.261-263.730

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Online since:

May 2011

Authors:

Li Jun Bai, Ping Qian, Yao Wen Hu, Jiu Li Liu

Keywords:

Interatomic Potential, Lattice Dynamics, Site Preference

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