Structural Simulation and Lattice Vibration of a3Ni5Al19 (A = Th, U)

Abstract:

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An atomistic simulation is presented on the phase stability and lattice parameters of the new actinide intermetallic compounds A3Ni5Al19 (A = Th, U). Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by lattice inversion method. Calculated lattice constants are found to agree with a report in the literature. It is noted that, the total and partial phonon densities of states are first evaluated for the A3Ni5Al19 (A = Th, U) compounds. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.

Info:

Periodical:

Advanced Materials Research (Volumes 233-235)

Edited by:

Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He

Pages:

2310-2314

DOI:

10.4028/www.scientific.net/AMR.233-235.2310

Citation:

J. L. Liu et al., "Structural Simulation and Lattice Vibration of a3Ni5Al19 (A = Th, U)", Advanced Materials Research, Vols. 233-235, pp. 2310-2314, 2011

Online since:

May 2011

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$35.00

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