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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 233-235Structural Simulation and Lattice Vibration of...

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

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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.

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Periodical:

Advanced Materials Research (Volumes 233-235)

Pages:

2310-2314

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.233-235.2310

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Online since:

May 2011

Authors:

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

Keywords:

Actinide Compounds, Crystal Structure, Interatomic Potentials, Lattice Dynamics

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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