Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system
Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system
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构型能量凸壳的演化构造：实用方案及其在碳氢二元体系中的应用
DOI：
10.1103/physrevb.101.214106
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发表时间：
2020-06-08
影响因子：
3.7
通讯作者：
Miyake, Takashi
中科院分区：
文献类型：
--
作者：
Ishikawa, Takahiro;Miyake, Takashi
我们提出了一个渐进的构造技术的形成能凸船体搜索的热稳定的化合物。在该技术中，通过对两种目标化合物系统地应用进化算子“交配”、“突变”和“适应性突变”来创建具有各种化学组成和晶体结构的候选物，并且通过进化直接更新凸船体。在10 GPa下，我们将该技术应用于碳氢二元体系，得到了15种凸船体距离小于0.5 mRy/atom的碳氢化合物：石墨烷，聚丁二烯，聚乙烯，丁烷，乙烷，甲烷，乙烷和甲烷的3种分子化合物，甲烷和氢的6种分子化合物。这些结果表明，我们的进化构建技术是有用的探索在极端条件下的稳定相和新化合物的合成。
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.