An atomistic simulation of site preference and vibrational properties of UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and UMxAl12-xHx

作者：Tian Huijun; Qian Ping^*; Shen Jiang; Chen Nanxian

来源：Progress in Natural Science:Materials International , 2009, 19(8): 983-989.

DOI：10.1016/j.pnsc.2008.11.008

• Interatomic potentials
• Site preference
• Lattice vibration

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 preferentially substitute Al 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 investigated. In particular, the phonon densities of states ( DOS) of these actinide compounds were evaluated for the first time.

• 出版日期2009-8-10
• 单位北京化工大学; 北京科技大学; 清华大学