Structural Simulation and Lattice Vibration of a3Ni5Al19 (A = Th, U)
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.
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
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