摘要
跨长度和跨层次现象以及相应的多尺度耦合反映物质世界的基本性质及多学科交叉的内禀特征 ,具有极其丰富的科学内涵。集量子力学、原子学模拟、粗粒化技术、准连续描述以及有限元等多层次模拟为一体的统一表述和运作在萌芽和发展之中 ,目标为洞察物性本质 ,实现材料结构设计及物性预报。多尺度模型哈密顿表述及约束条件和相关准则的设定以及发展相应算法是其核心问题。本文简要介绍了材料科学中多尺度 -多层次耦合中的基本问题 ,给出多尺度分析方法的一般描述 ;同时概述相关的处理方案。关于多尺度模型及相关分析计算 ,着重阐述了参量解析传递模式以及跨层次协同算法 ,介绍了作者的基本思想 ,理论计算框架 ,相关解 析表式及部分计算结果。
The phenomena of linking length scales and multi levels as well as the related multi-scale coupling reflect the basic nature of matter world and the intrinsic character of multi-discipline cross, it has great wealth scientific connotation. The unified expression and performance of multi-level modeling in which integrated quantum mechanics, atomistic simulation, coarse-grained technique, quasi-continuum description and finite element method are in seed and in progress. The objective lies in to realize the design of materials and the prediction of properties. The central problems in multi-scale modeling are to found Hamiltonian of system and to find the constraint conditions as well as the related criterion. This report will introduce some basic problems for multi-scale correlation in materials science, and to give the brief description of the multi-resolution approach; at the same time, the related treating scheme is summarized. With regard to the multi-scale modeling and related resolution calculation, we emphasize to write the analytic transmission mode of parameters and concurrent approach for linking scales, in which our basic idea and theoretical programme as well as the equations are briefly presented, and the calculation results are given in part.
出处
《复杂系统与复杂性科学》
EI
CSCD
2004年第1期9-19,共11页
Complex Systems and Complexity Science
基金
国家自然科学基金项目 ( 90 10 410 44 )
国家重大基础研究资助项目 (TG2 0 0 0 0 6710 2 )
关键词
多尺度模型
多尺度耦合
参量解析传递模式
多层次协同算法
复杂系统
材料科学
multi-scale modeling
multi-scale coupling
analytic transmission mode of parameters
concurrent approach for linking scales
complex system
