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| An atomistic simulation of site preference and vibrational properties of UMxAl12-x （M = Fe, Co, Ni, Cr and Mn） and UMxAl1z-xHx | |
| 引用本文： | Huijun Tian,Ping Qian,Jiang Shen,Nanxian Chen. An atomistic simulation of site preference and vibrational properties of UMxAl12-x （M = Fe, Co, Ni, Cr and Mn） and UMxAl1z-xHx[J]. 自然科学进展(英文版), 2009, 19(8): 983-989. DOI: 10.1016/j.pnsc.2008.11.008 |
| 作者姓名： | Huijun Tian Ping Qian Jiang Shen Nanxian Chen |
| 作者单位： | Huijun Tian(Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China;School of Physics, Beijing University of Chemical Technology, Beijing 100029, China);Ping Qian,Jiang Shen(Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China);Nanxian Chen(Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China;Department of Physics, Tsinghua University, Bering 100084, China) |
| 基金项目： | 国家重点基础研究发展规划(973计划),the Youthful Nature Sci-ence Foundation of Beijing University of Chemical Tech-nology |
| 摘 要： | |
| 关 键 词： | 原子模拟 振动特性 国家自然科学基金委员会 网站 中国科学院 科学出版社 偏好 铁 |
| 收稿时间： | 2008-07-14 |
| 修稿时间： | 2008-11-06 |
An atomistic simulation of site preference and vibrational properties of UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and UMxAl12-xHx |
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| Huijun Tian,Ping Qian,Jiang Shen,Nanxian Chen. An atomistic simulation of site preference and vibrational properties of UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and UMxAl12-xHx[J]. Progress in Natural Science, 2009, 19(8): 983-989. DOI: 10.1016/j.pnsc.2008.11.008 | |
| Authors: | Huijun Tian Ping Qian Jiang Shen Nanxian Chen |
| Affiliation: | 1. Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China;School of Physics, Beijing University of Chemical Technology, Beijing 100029, China 2. Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China 3. Institute of Applied Physics, Bei]ing University of Science and Technology, Beifing 100083, China;Department of Physics, Tsinghua University, Bering 100084, China |
| Abstract: | 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. |
| Keywords: | Interatomic potentials Site preference Lattice vibration |
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