ABSTRACT

The energies of small-angle tilt grain-boundaries have been predicted using the Read–Shockley model based on dislocation theory. However, experimentally observed energies have been inconsistent with the Burgers vector-dependent values derived from this theory. Finite-temperature predictions of grain-boundary energies, performed via first-principles calculations, show consistency with the experimental results, unlike energies determined by the Read–Shockley model.

中文翻译：

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Al <100>对称倾斜晶界能的有限温度第一性原理计算

摘要

使用基于位错理论的Read-Shockley模型已预测了小角度倾斜晶界的能量。但是，实验观察到的能量与从该理论得出的伯格斯矢量相关值不一致。通过第一性原理计算进行的晶界能量的有限温度预测，显示出与实验结果的一致性，这与Read-Shockley模型确定的能量不同。