An atomistic simulation of the structural and vibrational properties of A4Fe3Al32 (A = Th, U)

作者：Qian, Ping^*; Hu, Qing-Yun; Shen, Jiang; Yu-Feng; Pan, Hao-Yang; Hu, Pan

来源：Modelling and Simulation in Materials Science and Engineering, 2010, 18(4): 045002.

DOI：10.1088/0965-0393/18/4/045002

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An atomistic simulation of the structural properties of the new ternary A(4)Fe(3)Al(32) compounds, where A is Th, U, has been carried out using interatomic pair potentials based on the lattice inversion method. A(4)Fe(3)Al(32) adopts the orthorhombic structure described by space group Cmmm. The unit cell contains 77 atoms which occupy 78 positions. Fe atoms prefer to substitute for Al in 4h sites. The Wyckoff positions 4g and 2d are partially occupied by Fe atoms. Calculated lattice constants are found to agree with a report in the literature. In particular, the phonon densities of states of these actinide compounds were evaluated for the first time. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.

• 出版日期2010-6
• 单位北京科技大学