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Exploring atomic mechanisms of microstructure evolutions in crystals under vacancy super- or undersaturation states by a kinetic amplitude-expanded phase-field-crystal approach
International Journal of Plasticity ( IF 9.4 ) Pub Date : 2022-07-22 , DOI: 10.1016/j.ijplas.2022.103386
Kun Wang , Shifang Xiao , Jun Chen , Songlin Yao , Wangyu Hu , Wenjun Zhu , Pei Wang , Fei Gao

Exploring atomic mechanism of microstructure evolutions at long time still remains a great challenge at present. Amplitude-expanded phase field crystal (APFC) model derived from the classical density functional theory is a promising candidate to access this issue. However, it fails to describe dislocation evolutions in systems under super- or undersaturation states because of the lack of necessary rare events, which hampers its applications in the related realms, such as quick quenching, impacting, irradiating and so on. In this work, we find that the necessary rare events in solids are attributed to the kinetic disturbances due to the motion of local lattice elements instead of the traditional Gaussian noise. The kinetic disturbance is evaluated by the long-time-averaged motions of the local lattice elements as well as a general energy variation principle with respect to the virtual variation of the reciprocal lattice vector. The results by these two approaches are mutually verified. It is demonstrated that the APFC model with the kinetic disturbance converges to the mechanical-equilibrium-condition coupled APFC models at the long time limit and reduces to the original one when the high-energy events are forbidden. Further, the kinetic model is rationalized through theoretical analysis combined with numerical testing on the vacancy-mediated dislocation climb. As a practical application of the kinetic model, we explore the long-time annealing behaviors of dislocation loops in irradiated BCC crystals with different vacancy supersaturations. It is the first time that the vacancy-mediated shrinking, 1-D diffusive motion as well as changing habit plane of interstitial dislocation loops, known in experiments, are correctly predicted at atom scale.



中文翻译:

通过动力学幅度扩展相场晶体方法探索空位过饱和或欠饱和状态下晶体微观结构演化的原子机制

长期探索微观结构演化的原子机制目前仍然是一个巨大的挑战。源自经典密度泛函理论的幅度扩展相场晶体 (APFC) 模型是解决该问题的有希望的候选者。然而,由于缺乏必要的稀有事件,它未能描述系统在过饱和或欠饱和状态下的位错演化,这阻碍了其在相关领域的应用,如快速淬火、冲击、辐照等。在这项工作中,我们发现固体中必要的罕见事件归因于由于局部晶格元素的运动而不是传统的高斯噪声引起的动力学扰动。动扰动是通过局部晶格元素的长时间平均运动以及关于倒易晶格矢量的虚拟变化的一般能量变化原理来评估的。这两种方法的结果相互验证。证明了具有动能扰动的APFC模型在长时间限制下收敛到机械平衡条件耦合的APFC模型,并在禁止高能事件时减少到原来的模型。此外,通过理论分析结合空位介导的位错爬升的数值测试,使动力学模型合理化。作为动力学模型的实际应用,我们探索了具有不同空位过饱和度的辐照 BCC 晶体中位错环的长期退火行为。

更新日期:2022-07-22
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