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.

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 AFe2Al10with two possible structures of YbFe2Al10-type and ThMn12-type are calculated and compared with each other. Calculated lattice parameters of AFe2Al10are 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.

The site preference and thermodynamic properties of UTxAl12-x(T = Zr, Nb, Mo and Fe) and their related hydrides are studied based on the pair potentials obtained by the lattice inversion method. The calculated result demonstrates that the stabilizing elements Zr, Nb, or Mo prefer to substitute for Al in 8isites; and Fe atom preferentially substitutes for Al in the 8fsite. The interstitial H atoms only occupy 2binterstitial sites in UTxAl12-x. The calculated lattice parameters coincide with the experimental values. In addition, the total and partial phonon densities of states are first evaluated for these compounds.

An atomistic simulation of the structural properties of the new ternary A4Rh13Si9and A4Ir13Si9compounds, where A is Th, U, has been carried out using interatomic pair potentials based on the lattice inversion method. The calculated lattice parameters are corresponding to the experimental results. The phase stability of the intermetallics A4Rh13Si9and A4Ir13Si9is tested by high temperature disturbance under the control of the pair potentials. Moreover, the phonon densities of states, specific heat and vibrational entropy related to dynamic phenomena are evaluated for the first time. The method utilized in the present investigation offers a rather easy and direct way to study the structural and vibrational properties of A4Rh13Si9and A4Ir13Si9.