Abstract Despites of some efforts in deformation simulations by the Phase field crystal (PFC) method, simulations of phase transitions and plasticity of crystals under continuous deformations are still lack and some related fundamental issues remain open as well, for example the definition of stresses and the non-zero stresses of unstrained system. In the present work, we propose a deformation simulation method which conforms to the well-established framework of the PFC model. In contrast to traditional deformation simulation methods, our method could naturally mimic melting/freezing, solid-solid phase transition and plasticity of materials under continuous deformations without any additional parameters. Within the frameworks of our method, the stress is well-defined and isothermal-isobaric simulation method is developed. The isothermal-isobaric simulation method enables us to overcome the drawback of previous PFC simulations, for example the nonzero stress of unstrained system. Numerical examples given in present work confirm our conclusions. Particularly, the physical natures of the plasticity are uncovered at the temporal and spatial scale accessible to the PFC method.

中文翻译：

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用相场晶体法研究连续变形下晶体的塑性和相变

摘要 尽管相场晶体 (PFC) 方法在变形模拟方面做出了一些努力，但仍然缺乏对连续变形下晶体的相变和塑性的模拟，并且一些相关的基本问题仍然悬而未决，例如应力的定义和无应变系统的非零应力。在目前的工作中，我们提出了一种变形模拟方法，它符合 PFC 模型的完善框架。与传统的变形模拟方法相比，我们的方法可以自然地模拟材料在连续变形下的熔化/冷冻、固-固相变和塑性，而无需任何额外参数。在我们方法的框架内，应力是明确定义的，并且开发了等温等压模拟方法。等温等压模拟方法使我们能够克服以前 PFC 模拟的缺点，例如未应变系统的非零应力。目前工作中给出的数值例子证实了我们的结论。特别是，在 PFC 方法可访问的时间和空间尺度上揭示了可塑性的物理性质。