论文标题
地层的进化结构能量凸赫尔：实用方案和应用于碳 - 氢二元系统
Evolutionary construction of formation energy convex hull: Practical scheme and application to carbon-hydrogen binary system
论文作者
论文摘要
我们提出了形成能量凸壳的进化构建技术，以寻找热力学稳定的化合物。在这项技术中，通过系统地应用进化算子，“交配”，“突变”和“适应性突变”来创建具有多种化学成分和晶体结构的候选者，并通过进化直接更新凸壳。我们将该技术应用于10 GPA的碳 - 氢二进制系统，并在凸壳距离内获得15个碳氢化合物，小于0.5 mry/原子：墨烷，聚丁二烯，聚乙烯，丁烷，乙烷，乙烷，甲烷，甲烷，甲烷，三种分子化合物的乙烷和甲烷和甲烷和甲烷和甲烷和甲烷化合物和甲烷和甲烷和水烷的三种分子化合物。这些结果表明，我们的进化构建技术可用于在极端条件下探索稳定阶段和新化合物的合成。
We present an evolutionary construction technique of formation energy convex hull to search for thermodynamically stable compounds. In this technique, candidates with a wide variety of chemical compositions and crystal structures are created by systematically applying evolutionary operators, "mating", "mutation", and "adaptive mutation", to two target compounds, and the convex hull is directly updated through the evolution. We applied the technique to carbon-hydrogen binary system at 10 GPa and obtained 15 hydrocarbons within the convex hull distance less than 0.5 mRy/atom: graphane, polybutadiene, polyethylene, butane, ethane, methane, three molecular compounds of ethane and methane, and six molecular compounds of methane and hydrogen. These results suggest that our evolutionary construction technique is useful for the exploration of stable phases under extreme conditions and the synthesis of new compounds.
