Paper Title:
Structural Simulation and Lattice Vibration of a3Ni5Al19 (A = Th, U)
  Abstract

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, P. Qian, Y. W. Hu, L. J. Bai, J. Shen, "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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$32.00
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