| Site preference of ternary additions in Ni3Al |
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| 作者姓名： | SHEN Jiang WANG Yi CHEN Nanxian WU Yu |
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| 作者单位： | Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China |
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| 摘 要： | The substitution behavior of ternary additions in Ni3Al is systematically studied using interatomic potentials. The pair potentials between identical and distinct atoms are obtained via strict lattice inversion based on the first-principle cohesive energy curves. Taking long-range interaction into account, the quantitative calculations for the alloys containing various amounts of alloying elements are made by utilizing a relaxed sample averaging method. The relative magnitudes of cohesive energy corresponding to different configurations are used. The calculated results are in good agreement with the results of experiments. Finally, some predictions are made for the substitution behavior of certain alloying elements and some elements in the region of surface and interface that have not been previously studied.
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| 关 键 词： | site preference Ni3Al first-principle interatomic pair potentials. |
Site preference of ternary additions in Ni3Al |
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| SHEN Jiang,WANG Yi,CHEN Nanxian,WU Yu.Site preference of ternary additions in Ni3Al[J].Progress in Natural Science,2000,10(6):457-464. |
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| Authors: | SHEN Jiang WANG Yi CHEN Nanxian WU Yu |
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| Institution: | Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China,Institute of Applied Physics, University of Science and Technology Beijing; Key Laboratory for Materials Modeling and Design, Beijing 100083, China |
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| Abstract: | The substitution behavior of ternary additions in Ni3Al is systematically studied using interatomic potentials. The pair potentials between identical and distinct atoms are obtained via strict lattice inversion based on the first-principle cohesive energy curves. Taking long-range interaction into account, the quantitative calculations for the alloys containing various amounts of alloying elements are made by utilizing a relaxed sample averaging method. The relative magnitudes of cohesive energy corresponding to different configurations are used. The calculated results are in good agreement with the results of experiments. Finally, some predictions are made for the substitution behavior of certain alloying elements and some elements in the region of surface and interface that have not been previously studied. |
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| Keywords: | site preference Ni3Al first-principle interatomic pair potentials |
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