ABSTRACT Capturing twin nucleation in crystal plasticity is a long-standing problem due to its localisation and site sensitivity. Quantifying local energy to induce a stable twin is a unique challenge and profoundly informs the microstructural evolution. We performed nudged elastic band atomistic calculations identifying minimum energy path and activation energy for twin nucleation. This enables gauging the transformations from an initial state without twins to a final state with twins under various boundary conditions. The role of stress and atomic structure in twinning can be understood by the minimum energy path, energy barrier and relaxed energy.

中文翻译：

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捕获晶体可塑性中孪生成核的原子途径

摘要 由于其局部化和位点敏感性，在晶体塑性中捕获孪晶成核是一个长期存在的问题。量化局部能量以诱导稳定的双胞胎是一项独特的挑战，并深刻地影响了微观结构的演变。我们进行了微调弹性带原子计算，确定了孪生成核的最小能量路径和活化能。这使得能够在各种边界条件下测量从没有双胞胎的初始状态到有双胞胎的最终状态的转变。应力和原子结构在孪晶中的作用可以通过最小能量路径、能垒和松弛能量来理解。