把MAEAM与MD模拟方法相结合，从原子尺度对BCC金属Mo中的a[100]刃型位错的弛豫结构和能量进行了计算机模拟．结果表明：其弛豫结构具有C2V型群对称性；当离位错线的径向距离R≥1.5b=4.72Å时，单位长度位错线的应变能Es与ln(R/2b)成线性关系，由此确定的位错芯区半径rc=4.72Å；由线性拟合的截距和斜率确定的位错芯区的畸变能Ecore=1.6334eV/Å，K=0.10eV/Å3接近弹性理论的计算值（K=μ/4π(1-υ)=0.088eV/Å3）
Combining MAEAM with MD simulation method, both the relaxed structure and strain energy of an a[100] edge dislocation in BCC metal Mo have been simulated systematically in atomic scales. The results show that the relaxed structure has a C2V type group symmetry.Calculated strain energy Es per unit length of the dislocation is a linear function of ln(R/2b) while radial distance R≥1.5b=4.72Å, thus the corresponding core radius is determined to be rc=4.72Å. From intercept and slope of linear fitting those data corresponding to the outside of the dislocation core, we further infer the dislocation core energy Ecore=1.6334eV/Å, K=0.10eV/Å3, the latter is in agreement with the elasticity theory prediction (K=μ/4π(1-υ)=0.088eV/Å3).
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