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تسجيل مستخدم جديدAnalytical Energy Formalism and Kinetic Effects of Grain Boundary: A Case Study of Graphene
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Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of complete knowledge of their structures and energetics. Here, for the first time, by taking graphene as an example, we propose an analytical energy functional of GBs in angle space. We find that an arbitrary GB can be characterized by a geometric combination of symmetric GBs that follow the principle of uniform distribution of their dislocation cores in straight lines. Furthermore, we determine the elusive kinetic effects on GBs from the difference between experimental statistics and energy-dependent thermodynamic effects. This study not only presents an analytical energy functional of GBs which could also be extended to other two-dimensional materials, but also sheds light on understanding the kinetic effects of GBs in material synthesizing processes.
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