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多尺度现象及相关理论方法是复杂物质体系研究中重要的科学问题。本文介绍了研究组在算法发展及计算方法应用等方面取得的阶段性进展,主要包括:多尺度序列算法发展并应用于单晶高温合金给出与材料力性参量相关的基本信息;建立了系列多组元新物理内涵的嵌入原子间相互作用势,其关键为在建立解析表述中考虑了原子间电荷转移以及弹性约束条件;以此为基础系统研究了合金中强化元素Re对裂纹扩展的影响。
Multi-scale phenomena and related theoretical methods are important scientific issues in the study of complex matter systems. This paper introduces the progress made by the research group in the development of algorithms and the application of calculation methods. The main progresses are as follows: The multi-scale sequence algorithm is developed and applied to single crystal superalloy to give the basic information related to the material force parameters. The key point of the inter-atomic interaction potential of multi-element new physical connotation is to consider the intermolecular charge transfer and the elastic constraint conditions in the analytical expression. Based on this, the influence of the strengthening element Re on the crack propagation is systematically studied .