Kob-Andersen 晶体结构模型:遗传算法与自发结晶的对比

Yu. D. Fomin, N. M. Chtchelkatchev
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摘要

通过遗传算法计算,首次探究了 Kob-Andersen 混合物的晶体结构。确定了该体系中不同摩尔分数组分的稳定结构,并验证了它们在有限温度下的稳定性。还检验了通过液体自发结晶获得这些结构的可能性。
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Kob-Andersen model crystal structure: genetic algorithms vs spontaneous crystallization
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their stability at finite temperature has been verified. A possibility to obtain these structures by spontaneous crystallization of a liquid has been checked.
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