Papers by Keyword: Actinide Compounds

Abstract: An atomistic study is presented on the phase stability, interatomic distances and lattice parameters of the new actinide intermetallic compounds AFe₂Al₁₀ (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. The cohesive energy of AFe₂Al₁₀ with two possible structures of YbFe₂Al₁₀-type and ThMn₁₂-type are calculated and compared with each other. Calculated lattice parameters of AFe₂Al₁₀ are found to agree with reports in the literatures. In particular, the phonon densities of states, vibrational entropy and Debye temperature related to dynamic phenomena are evaluated for the first time.

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.