AI 中文总结
研究β-Ga₂O₃异质外延的无位错塑性弛豫，结合多模拟方法揭示Ga原子重排实现局部α-β相变的机制，为Ga₂O₃多型体结构特性提供新认识。
AI 中文摘要
β-Ga₂O₃在失配的c面蓝宝石上以三维岛状生长，通常在薄α-Ga₂O₃润湿层上，最终通过岛合并形成连续薄膜。实验表明该β薄膜处于弛豫状态，且未观测到位错，暗示存在一种不寻常的塑性弛豫路径。我们结合密度泛函理论、连续成核理论和分子动力学模拟揭示了该过程的关键机制：塑性弛豫通过润湿层与(-201) β-Ga₂O₃结构共用氧平面下方的Ga原子重排实现，从而在单平面内发生局部α到β的弛豫相变，使β-Ga₂O₃岛完全弛豫。
英文摘要
$β$-Ga$_2$O$_3$ grows as three-dimensional islands on mismatched c-plane sapphire, often on a thin $α$-Ga$_2$O$_3$ wetting layer, and eventually forms a continuous film by island coalescence. Experiments reveal the $β$ film to be relaxed. Surprisingly no dislocations are observed, suggesting an unusual plastic relaxation path. We reveal the key mechanisms underlying this process by combining density functional theory, continuum nucleation theory, and molecular dynamics simulations. Plastic relaxation occurs through rearrangement of the Ga atoms beneath the oxygen plane shared by both the wetting layer and the (-201) $β$-Ga$_2$O$_3$ structures. A local $α$ to $β$-relaxed phase transition is thus realized within a single plane, allowing full relaxation of the $β$-Ga$_2$O$_3$ island.
