多尺度模型及相关分析方法.pdf

Vol. 1 No. 1 2004 1 COMPLEX SYSTEMS AND COMPLEXITY SCIENCE Jan. 2004 : 1672- 3813( 2004) 01- 0009- 11 多尺度模型及相关分析方法 王崇愚 ( , 100084) : 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 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 : 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 : O4- 39; O469 : A MultiScale Modeling and Related Resolution Approach WANG Chongyu ( Depa tment of Physics, Tsinghua Unive sity, Beijing 100084, China) Abstract: The phenomena of linking length scales and multi levels as well as the elated multiscale coupling eflect the basic natu e of matte wo ld and the int insic cha acte of multidiscipline c oss, it has g eat wealth scientific connotation. The unified exp ession and pe fo mance of multi level modeling in which integ ated quantum mechanics, atomistic simulation, coa seg ained technique, quasicontinuum desc iption and finite element method a e in seed and in p og ess. The objective lies in to ealize the design of mate ials and the p ediction of p ope ties. The cent al p oblems in multi scale modeling a e to found Hamiltonian of system and to find the const aint conditions as well as the elated c ite ion. This epo t will int oduce some basic p oblems fo multi scale co elation in ma te ials scienc