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bcc Fe中刃型位错的结构及能量学研究
引用本文:陈丽群,王崇愚,于涛.bcc Fe中刃型位错的结构及能量学研究[J].物理学报,2006,55(11):5980-5986.
作者姓名:陈丽群  王崇愚  于涛
作者单位:(1)钢铁研究总院功能材料研究所,北京 100081; (2)钢铁研究总院功能材料研究所,北京 100081;清华大学物理系,北京 100084;中国科学院国际材料物理中心,沈阳 110016
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
摘    要:基于位错理论,利用分子动力学方法建立了〈100〉{010},〈100〉{011},1/2〈111〉{011}和1/2〈111〉{112}刃型位错的芯结构,并计算了这四种刃型位错的形成能、位错芯能量和芯半径.计算结果表明:〈100〉{010}和〈100〉{011}刃型位错的形成能比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的要高,这表明〈100〉刃型位错比1/2〈111〉刃型位错更难形成.而〈100〉{010}和〈100〉{011}刃型位错的芯半径比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的小,这说明在1/2〈111〉刃型位错中位于奇异区的原子数多于〈100〉刃型位错,而这些原子要比完整晶体中的原子具有更大的活性.可见,1/2〈111〉刃型位错比〈100〉刃型位错更易运动,且〈100〉刃型位错在bcc Fe中难以形成. 关键词: bcc Fe 刃型位错 分子动力学模拟

关 键 词:bcc  Fe  刃型位错  分子动力学模拟
文章编号:1000-3290/2006/55(11)/5980-07
收稿时间:2006-02-20
修稿时间:2006-02-202006-04-25

Investigation of structure and energy of edge dislocation in bcc iron
Chen Li-Qun,Wang Chong-Yu,Yu Tao.Investigation of structure and energy of edge dislocation in bcc iron[J].Acta Physica Sinica,2006,55(11):5980-5986.
Authors:Chen Li-Qun  Wang Chong-Yu  Yu Tao
Institution:1. Institute of Functional Materials, Central Iron and Steel Research Institute, Beijing 100081, China; 2. Department of Physics, Tsinghua University, Beijing 100084, China; 3.International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract:Based on the theory of dislocations, we have constructed the four models of the 〈100〉{010}, 〈100〉{011}, 1/2〈111〉{011} and 1/2〈111〉{112} edge dislocations in bcc Fe using the molecular dynamics method, and the formation energy, core energy and core radius of the dislocations have been calculated respectively. The calculated results indicated that the formation energies of 〈100〉{010} and 〈100〉{011} edge dislocations are higher than those of 1/2〈111〉{011} and 1/2〈111〉{112} edge dislocations. This shows that the formation of 1/2〈111〉 edge dislocation is easier than that of 〈100〉 edge dislocation. However, the core radii of 〈100〉{010} and 〈100〉{011} edge dislocations are smaller than those of 1/2〈111〉{011} and 1/2〈111〉{112} edge dislocations. This shows that the atomic numbers locating at the singular region in the 1/2〈111〉 edge dislocation are greater than those in 〈100〉 edge dislocation. Therefore, the motion of 1/2〈111〉 edge dislocation is easier than that of 〈100〉 edge dislocation.
Keywords:bcc Fe
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