Phase Stability, Site Preference, and Mechanical Properties of Th2Co6Al19 and U2Co6Al19

Ping Qian ； Jiang Shen ； Nan-Xian Chen

《Chinese Journal of Physics》 51卷2期 (2013/04) Pp. 388-396

https://doi.org/10.6122/CJP.51.388

並列摘要

An atomistic simulation of the phase stability and site preference of the Th2Co6+xAl19-x and U2Co6+xAl19-x compounds has been carried out using a series of interatomic pair potentials based on the lattice inversion method. Calculated results show that the lattice parameters are found in good agreement with the experimental values. The Co atoms substitute for Al without changing the crystal symmetry and preferentially occupy the 4gAl(1) site. Moreover, some simple mechanical properties, such as the elastic constants and bulk modulus, are investigated for the actinide compounds with complex structures. This may be regarded as an attempt to predict the structural and mechanical properties for the actinide materials with complex structure.

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