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Defect stability in phase-field crystal models: Stacking faults and partial dislocations

机译:相场晶体模型中的缺陷稳定性:堆叠故障和   部分脱臼

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摘要

The primary factors controlling defect stability in phase-field crystal (PFC)models are examined, with illustrative examples involving several existingvariations of the model. Guidelines are presented for constructing models withstable defect structures that maintain high numerical efficiency. The generalframework combines both long-range elastic fields and basic features ofatomic-level core structures, with defect dynamics operable over diffusive timescales. Fundamental elements of the resulting defect physics are characterizedfor the case of fcc crystals. Stacking faults and split Shockley partialdislocations are stabilized for the first time within the PFC formalism, andvarious properties of associated defect structures are characterized. Theseinclude the dissociation width of perfect edge and screw dislocations, theeffect of applied stresses on dissociation, Peierls strains for glide, anddynamic contraction of gliding pairs of partials. Our results in general areshown to compare favorably with continuum elastic theories and experimentalfindings.
机译:研究了控制相场晶体(PFC)模型中缺陷稳定性的主要因素,并举例说明了涉及该模型的几种现有变化的示例。提出了构建具有稳定缺陷结构并保持较高数值效率的模型的指南。通用框架结合了远程弹性场和原子级核心结构的基本特征,并具有在扩散时间范围内可操作的缺陷动力学。对于fcc晶体,表征了导致缺陷物理的基本要素。堆垛层错和肖克利分裂错位在PFC形式上首次得到稳定,并表征了相关缺陷结构的各种特性。这些因素包括完美边缘的解离宽度和螺钉错位,施加的应力对解离的影响,滑移的Peierls应变以及滑移副部分的动态收缩。一般而言,我们的研究结果可与连续弹性理论和实验结果进行比较。

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