【摘 要】
：
A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics UMxAl12-x (M = Fe, Co, Ni,
【机 构】
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Institute of Applied Physics,School of Physics,Department of Physics
论文部分内容阅读
A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and their related hydrides. Calculated results show that Fe, Co, Ni, Cr or Mn atoms pref-erentially substitute A1 at the 8f site. Interstitial H atoms only occupy 2b interstitial sites in UMxAl12-x. Calculated lattice constants are found to agree with a report in the literature. Elastic constants and bulk modulus of UMxAl12-x and UMxAl12-xH were also inves-tigated. In particular, the phonon densities of states (DOS) of these actinide compounds were evaluated for the first time.
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