Coupling atomistics and continuum in solids: status, prospects, and challenges
| 详细信息 | 推荐本文 | |
- 作者：J. M. Wernik and S. A. Meguid
- 关键词：Seamless coupling ; Nano ; reinforced composites ; Sequential ; Concurrent ; Multiscale modeling ; Finite element ; Molecular dynamics ; Transition region ; Atomistics ; Continuum ; Carbon nanotubes ; Nano ; reinforced interfaces
- 刊名：International Journal of Mechanics and Materials in Design
- 出版时间：January, 2009
- 出版年：2009
- 期刊代码：53_1569-1713
- 类别：ch
- 卷：5
- 期：1
- 页码：79-110
- 数据来源：sp
摘要
The recent focus of the scientific community on multiscale computer modeling techniques of nano-engineered materials stems from the desire to develop more realistic methodologies that are capable of accurately describing the varied time and length scales associated with this class of materials. Of importance is the ability to model the atomistic region using the appropriate techniques such as quantum mechanics/molecular dynamics, and the continuum region using homogenized properties. The continuity of atomistic and continuum regions in a solid necessitates a seamless coupling between these two regions. This is carried out using a transition region. In view of the large discrepancy between length and time scales in atomistic and continuum regions, the development of the transition region has been the main concern of the research community. It is the purpose of this review to critically discuss the issues concerning the transition region and the efforts made by the scientific community in treating them. In particular, this review addresses issues concerning the coupling of molecular dynamics to finite element modeling techniques. Three aspects of this review are accordingly considered. The first is concerned with the current state of atomistic–continuum coupling techniques in computational mechanics. The second is concerned with present the research conducted in the Engineering Mechanics and Design Laboratory at the University of Toronto in the field of nano-reinforced interfaces. Finally, we present the limitations of the current techniques and suggestions for improvements.