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Incorporation of gamma-surface to phase field model of dislocations: simulating dislocation dissociation in fcc crystals

机译:结合位错的伽马表面到相场模型:模拟fcc晶体中的位错解离

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摘要

Phase field method has become an attractive alternative to study dislocations of arbitrary configurations. Recently the model has been generalized for dislocation nodal reactions and network formation. Within the same framework, we study dissociation of various dislocation configurations into Shockley partials by incorporating directly gamma-surface data from ah initio calculations into the crystalline energy of the phase field model. The model is first validated against the generalized P-N model for dissociation of straight edge and screw dislocations in Al and Pd using the same sets of gamma-surface data and elastic constants. Then dissociation of dislocation nodes and a bent dislocation gliding on two intersecting {111} planes are investigated. The former leads to either an extended or a contracted node, depending on the directions of the sense vectors of the unit dislocations that join the node, while the latter leads to a stair-rod dislocation at the intersection of the two planes. With reliable ah initio gamma-surface data being calculated routinely by first principles, the extended phase field model could provide a flexible and realistic treatment of dissociation of dislocations of arbitrary configuration, interactions among extended dislocations, and creation and annihilation of various planar faults.
机译:相场法已成为研究任意构型位错的有吸引力的替代方案。最近,该模型已被推广到位错节点反应和网络形成中。在同一框架内,我们通过将从头开始计算的伽马表面数据直接合并到相场模型的晶体能量中,研究了各种位错构型解离成肖克利部分。该模型首先针对广义P-N模型进行了验证,该模型使用相同的伽马表面数据集和弹性常数对Al和Pd中的直边和螺钉位错进行解离。然后研究了位错节点的解离和在两个相交{111}平面上滑动的弯曲位错。前者导致延伸或收缩节点,具体取决于连接节点的单元位错的传感向量的方向,而后者导致两个平面交叉处的阶梯杆位错。通过第一性原理常规计算可靠的从头伽马表面数据,扩展相场模型可以灵活、真实地处理任意构型位错的解离、扩展位错之间的相互作用以及各种平面断层的产生和湮灭。

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