| Atomistic simulation of rare earth-transition intermetallic compounds derived from CaCu5 type |
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| 作者姓名： | CHEN Nanxian L |
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| 作者单位： | Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Department of Physics, Tsinghua University, Beijing 100084, China,Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China,Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China,Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China |
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| 基金项目： | Supported by Major State Basic Research Development Program of China (Grant Nos. G2000067101, G2000067106) |
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| 摘 要： | The rare earth(R)-transition metal(M) compounds are important subjects of new functional materials. In this paper, first we review the transformation relations between R-M compounds (Rn-mM5n+2m) derived from CaCu5 type structure, and discuss their validity and limitations. Then we calculate the lattice parameters and crystal structures of five binary compounds, SmFe5, Sm2Fe17(H), Sm2Fe17(R), SmFe12(t), and Sm3Fe29 by energy minimization. With above results, we get the vector transformation matrix in reciprocal space in comparison with the traditional transformation matrix and analyze the reason for their similarity and difference. Finally, we discuss the stable effect of the third elements Cr, Ti to Sm3Fe29. The third elements also change the lattice parameters and the materials' X-rays diffraction pattern. The tradition matrix cannot reflect these differences.
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| 关 键 词： | R-M compounds derived from CaCu5 type structure transformation relation interatomic potential |
Atomistic simulation of rare earth-transition intermetallic compounds derived from CaCu5 type |
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| CHEN Nanxian,L.Atomistic simulation of rare earth-transition intermetallic compounds derived from CaCu5 type[J].Progress in Natural Science,2003,13(5):339-344. |
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| Authors: | CHEN Nanxian U Yao SHEN Jiang WU Yu |
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| Institution: | 1. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China;Department of Physics, Tsinghua University, Beijing 100084, China
2. Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China |
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| Abstract: | The rare earth(R)-transition metal(M) compounds are important subjects of new functional materials. In this paper, first we review the transformation relations between R-M compounds (Rn-mM5n+2m) derived from CaCu5 type structure, and discuss their validity and limitations. Then we calculate the lattice parameters and crystal structures of five binary compounds, SmFe5, Sm2Fe17(H), Sm2Fe17(R), SmFe12(t), and Sm3Fe29 by energy minimization. With above results, we get the vector transformation matrix in reciprocal space in comparison with the traditional transformation matrix and analyze the reason for their similarity and difference. Finally, we discuss the stable effect of the third elements Cr, Ti to Sm3Fe29. The third elements also change the lattice parameters and the materials' X-rays diffraction pattern. The tradition matrix cannot reflect these differences. |
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| Keywords: | R-M compounds derived from CaCu5 type structure transformation relation interatomic potential |
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