Study of the structure and lattice vibrations of Ce6Rh30Si19 and A6Pt30Si19 (A = Th, U)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

Study of the structure and lattice vibrations of Ce₆Rh₃₀Si₁₉ and A₆Pt₃₀Si₁₉ (A = Th, U)

Authors:	Ping Qian Ya-Ping LiJin-Chun Li Xiao-Jian YuanJiang Shen Nan-Xian Chen

Affiliation:	^a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China ^b Department of Applied Physics, Hunan University, Changsha 410082, China ^c Department of Physics, Tsinghua University, Beijing 100084, China

Abstract:	We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth or actinium intermetallics Ce₆Rh₃₀Si₁₉ and A₆Pt₃₀Si₁₉ (A = Th, U). The calculated preferential occupation site of one Si atom is found to be the 2b site in Ce₆Rh₃₀Si₁₉ and A₆Pt₃₀Si₁₉. The Si atom is located at the sites 2b with occupancy close to 50%. Our calculated lattice constants agree with a report in the literature. The total and partial phonon densities of states are evaluated first for these complicated defect structures. The analysis of the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.

Keywords:	Interatomic potentials Defect structure Lattice dynamics
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