| Electronic structure of edge dislocation of core-doped Ti in Fe |
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| 作者姓名： | DANG Hongli WANG Chongyu SHU Xiaolin |
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| 作者单位： | Central Iron and Steel Research Institute, Beijing 100081, China,Central Iron and Steel Research Institute, Beijing 100081, China;Department of Physics, Tsinghua University, Beijing 100084,China;International Center for Materials Physics, Academica, Shenyang 110016, China,Central Iron and Steel Research Institute, Beijing 100081, China |
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| 基金项目： | 国家重点基础研究发展计划(973计划)，国家自然科学基金 |
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| 摘 要： | The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along 100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials.
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| 关 键 词： | edge dislocation doping effect electronic structure |
Electronic structure of edge dislocation of core-doped Ti in Fe |
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| DANG Hongli,WANG Chongyu,SHU Xiaolin.Electronic structure of edge dislocation of core-doped Ti in Fe[J].Progress in Natural Science,2004,14(6):477-482. |
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| Authors: | DANG Hongli WANG Chongyu SHU Xiaolin |
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| Institution: | 1. Central Iron and Steel Research Institute, Beijing 100081, China
2. Central Iron and Steel Research Institute, Beijing 100081, China;Department of Physics, Tsinghua University, Beijing 100084,China;International Center for Materials Physics, Academica, Shenyang 110016, China |
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| Abstract: | The electronic structure of an edge dislocation doped Ti lying in the (001) plane with Burgers Vector along 100] direction in body-centered cubic iron is investigated using the first principles discrete variational method (DVM) based on the density-functional theory. The binding energy, impurity formation energy, interatomic energy, Mulliken orbital populations and charge density difference are presented in this paper. By calculating the binding energy of the clean dislocation system and the Ti-doped system, it is found that the binding energy of Ti-doped dislocation system is lower than that of the clean dislocation system, which implies that the Ti-doped dislocation system is more stable than the clean dislocation system. The calculated result of the impurity formation energy predicts the trapping effect of dislocation core for Ti, which shows that Ti atom prefers to occupy the place at the dislocation core. The calculated results of the interatomic energy and the difference charge density of dislocation doped Ti system indicate that the stronger bonding formed between the Ti impurity and its neighbor Fe atoms will affect the mechanical property of edge dislocation. Considering the influence of Ti on the electronic structure and the energies, we can predict that the trace Ti in transition metal Fe with dislocation defect can give a significant contribution to the solid solution hardening effects and will influence the mechanical property of materials. |
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| Keywords: | edge dislocation doping effect electronic structure |
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