An atomistic simulation of site preference and vibrational properties of UM_xAl_(12-x) (M = Fe, Co, Ni, Cr and Mn) and UM_xAl_(12-x)H_x  

作　　者：Huijun Tian Ping Qian Jiang Shen Nanxian Chen 

机构地区：[1]Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China [2]School of Physics, Beijing University of Chemical Technology, Beijing 100029, China [3]Department of Physics, Tsinghua University, Beijing 100084, China

出　　处：《Progress in Natural Science:Materials International》2009年第8期983-989,共7页自然科学进展·国际材料（英文版）

基　　金：supported by the 973 Project in China(Grant No. 2006CB605101);the Youthful Nature Sci-ence Foundation of Beijing University of Chemical Tech-nology (Grant No. QN0618).

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, 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. 2009 National Natural Science Foundation of China and Chinese Academy of Sciences. Published by Elsevier Limited and Science in China Press. All rights reserved.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.

关 键 词：Interatomic potentials Site preference Lattice vibration 

分 类 号：O614.811[理学—无机化学] TB383[理学—化学]