论文标题
快速筛选高通量基态预测
Rapid screening of high-throughput ground state predictions
论文作者
论文摘要
高直接计算热力学方法正在成为越来越受欢迎的新型化合物的工具。但是，传统方法往往仅限于绝对零的化学计量阶段的稳定性预测。因此，这种方法具有确定无法在实际相关性温度下生存的可能阶段过多的风险。我们证明了如何简单地使用简单的第一原理输入来告知的calphad形式主义如何以低计算成本来克服此问题，并在所有温度下提供定量有用的相图预测。我们通过重新评估先前的化合物形成预测来说明该方法，并将这些发现与长期的实验证据相反。
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero. Such methods thus carry the risk of identifying an excess of possible phases that do not survive to temperatures of practical relevance. We demonstrate how the Calphad formalism, informed by simple first-principles input can be simply used to overcome this problem at a low computational cost and deliver quantitatively useful phase diagram predictions at all temperatures. We illustrate the method by re-assessing prior compound formation predictions and reconcile these findings with long-standing experimental evidence to the contrary.
