Atomistic simulation on the site preference and mechanical properties of Th3Co4+xAl12−x and U3Co4+xAl12−x期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Atomistic simulation on the site preference and mechanical properties of Th₃Co₄₊_xAl₁₂₋_x and U₃Co₄₊_xAl₁₂₋_x

Authors:	Ping Qian Hui-Jun Tian Jiang Shen

Institution:	^a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China ^b School of Physics, Beijing University of Chemical Technology, Beijing 100029, China ^c Department of Physics, Tsinghua University, Beijing 100084, China

Abstract:	An atomistic study is presented on the phase stability, site preference and lattice constants of the actinide intermetallic compounds Th₃Co₄₊_xAl₁₂₋_x and U₃Co₄₊_xAl₁₂₋_x. Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by a strict lattice inversion method. The lattice constants of Th₃Co₄₊_xAl₁₂₋_x and U₃Co₄₊_xAl₁₂₋_x are calculated for different values of x. The site preference of Co atoms at Al sites is also evaluated and the order is given as 6h, 4f, 2b and 12k for Th₃Co₄₊_xAl₁₂₋_x, and 6h, 4f, 12k and 2b for U₃Co₄₊_xAl₁₂₋_x. In addition, some simple mechanical properties such as the elastic constants and bulk modulus are investigated for the actinide compounds with complex structures.

Keywords:	34 20 Cf 81 05 Zx 61 66 &minus f 61 43 Bn
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