自由面上新出现的核移晶界的楔向错描述
Wedge disclination description of emergent core-shifted grain boundaries at free surfaces
摘要：
在自由表面处出现的晶界控制材料特性，例如纳米材料强度、催化和腐蚀。最近在实验上发现了铜（111）表面上出现的界面重构现象，原子计算表明这种现象在面心立方金属系统中具有普遍性。重构是由于倾向于使边界的倾斜轴在（1-10）平面上朝向[112]移动，并最终形成低能[112]核心移动边界（CSB）。然而，观察到的几何形状，这些紧急边界是不再现原子计算和驱动力仍然是有争议的，由于计算连续分析和原子计算之间的不一致。在这里，使用原子计算，涉及一个有条不紊的移位的位错核心，我们证实了在实验中观察到的紧急边界的核心移位和调和的原子计算与弹性分析，通过列入一个直楔向错在自由表面。
英文摘要：
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and atomic calculations point to its universality in fcc metal systems. Restructuring is due to a preference for boundaries to shift their tilt axis across the (1-10) plane towards [112] and ultimately to form low energy [112] core shifted boundaries (CSBs). However, the observed geometry of these emergent boundaries is not reproduced by atomic calculations and the driving force is still controversial due to inconsistencies between the computational continuum analysis and atomic calculations. Here, using atomic calculations that involve a methodical shift of the dislocation core, we confirmed the core shift of emergent boundaries observed in experiment and reconciled the atomic calculations with the elastic analysis through the inclusion of a straight wedge disclination at the free surface.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
