Far East Journal of Mechanical Engineering and Physics
Volume 2, Issue 1 & 2, Pages 139 - 147
(September 2010)
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ATOMISTIC STUDY ON THE STRUCTURE AND
THERMODYNAMIC PROPERTIES OF
Ping Qian, Yao-Wen Hu, Li-Jun Bai and Jiu-Li Liu
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Abstract: An atomistic study is presented on the phase stability, interatomic distances and lattice parameters of the new actinide intermetallic compounds 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 results show that the calculated lattice parameters coincide quite well with experimental values. Moreover, the phonon densities of states, specific heat and vibrational entropy related to dynamic phenomena are evaluated for the first time. A qualitative analysis is carried out with the relevant potentials for the vibrational modes. |
Keywords and phrases: interatomic potentials, actinide compounds, crystal structure, lattice vibration. |
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