材料设计中的结构层次理论及跨尺度关联问题

Structural levels theory and trans-scale correlation problem of materials design

结合图、表和公式综述了材料设计从宏观到微观的不同层次理论的研究现状,包括连续介质力学、结构动力学、缺陷动力学、分子动力学和量子力学等,其中,量子力学属于微观层次,分子动力学主要属于介观层次,其余属于宏观层次;进而讨论了材料设计领域的构建材料结构与性质关系、以及沟通与整合各层次理论的跨尺度关联问题。最后,介绍了现阶段材料设计的知识库和数据库技术、专家系统技术、计算机模拟技术和纯理论计算方法等4种途径。

The status quo of theoretical researches at different structure levels of materials design from macro to micro scale was reviewed. With figures, tables and formulas, concerning continuum mechanics, structure dynamics, defect dynamics, molecule dynamics and quantum mechanics etc. And the quantum mechanics belongs to microscopic scale molecule dynamics belongs to mesoscopic scale, others belong to macro-scopic scale. The problem of trans-scale correlation in materials design to construct the relationship between slructures and properties and integrate theories at each scale of materials was discussed. And the four realization approaches in materials design were introduced including knowledge database, expert system, computer modeling and pure theoretical computations.