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| CALCULATION OF THE RELAXED STRUCTURE AND ENERGY OF EDGE DISLOCATION IN BCC METAL BY MODIFIED ANALYTICAL EMBEDDED-ATOM METHOD |
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| 陕西师范大学 |
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Cite this article:
;. CALCULATION OF THE RELAXED STRUCTURE AND ENERGY OF EDGE DISLOCATION IN BCC METAL BY MODIFIED ANALYTICAL EMBEDDED-ATOM METHOD. Acta Metall Sin, 2007, 43(2): 182-186 .
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Abstract 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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Received: 22 May 2006
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