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中文摘要：
采用改进分析型嵌入原子（Modified Analytical Embedded Atom Method，MAEAM），结合分子动力（Molecular Dynamics，MD）模拟方法，从原子尺度对金属Ta中的a[100]刃型位错弛豫结构和能量进行了计算机模拟．结果表明，弛豫后的平衡结构具有C2v型群对称性；当径向距离R≥1．5b=4．9539×10^-8cm时，单位长度位错线应变能Es与ln（R／2b）成线性关系，由此确定的位错芯区半径rc=4．9539×10^-8cm，由线性拟合的截距确定的畸变能Ecore=1．5745×10^8eV／cm．
英文摘要：
Combined the modified analytical embedded atom dynamics （MD） simulation method, both the relaxed structure dislocation in metal Ta have been simulated on atomic scales method （ MAEAM ） with molecular and strain energy of an a [ 100 ] edge The results show that the relaxed structure has a C2v type group symmetry. The calculated strain energy Es per unit length of the dislocation line is a linear function of In（ R/2b ） while radial distance R≥1. 5 b = 4. 953 9× 10^- 8 cm, thus the corresponding core radius is determined to be rc = 4. 953 9 × 10^-8 cm, the dislocation core energy Ecore = 1. 574 5 × 10^8eV/cm can be obtained with the intercept from a linear fit.
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