复合薄膜氧化物的从头算结构模拟：TiC/薄膜氧化铝的热稳定性
Ab initio structure modeling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina
摘要：
我们提出了一个有效的和一般的方法来确定有前途的候选配置薄膜氧化物和确定（亚稳态）薄膜结构的从头计算的结构特性。该方法的核心是氧化物体结构的复杂性，从该氧化物体结构中可以提取出大量的具有结构构建块的薄膜，即来自亚稳态体氧化物系统的基序。这些跨越一个粗糙的，但定义明确的网络的初始配置，密度泛函理论（DFT）的计算预测和实施戏剧性的原子弛豫在相应的，从而产生薄膜候选人。薄膜候选物的网络（对于各种膜厚度和化学计量）可以根据它们在从头算总能量或从头算平衡吉布斯自由能中的变化来排序。最有利的结构的弛豫原子结构的分析提供了洞察稳定和亚稳薄膜氧化物的性质。我们以TiC上成核的Al_2O_3为模型系统来说明这一方法。
英文摘要：
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of this method is the complexity of the oxide bulk structure, from which a large number of thin films with structural building blocks, that is motifs, from metastable bulk oxide systems can be extracted. These span a coarse but well-defined network of initial configurations for which density functional theory (DFT) calculations predict and implement dramatic atomic relaxations in the corresponding, resulting thin-film candidates. The network of thin-film candidates (for various film thicknesses and stoichiometries) can be ordered according to their variation in ab initio total energy or in ab initio equilibrium Gibbs free energy. Analysis of the relaxed atomic structures for the most favored structures gives insight into the nature of stable and metastable thin-film oxides. We investigate ultrathin alumina nucleated on TiC as a model system to illustrate this method.
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