A Lagrangian-based continuum homogenization approach applicable to molecular dynamics simulations

INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES

卷:42

Article

Andia, PC ; Costanzo, F ; Gray, GL

关键词: nonlinear homogenization;    effective stress;    effective strain;    molecular dynamics;    Parrinello-Rahman;   

DOI  :  10.1016/j.ijsolstr.2005.05.027

来源: Elsevier

【 摘 要 】

The continuum notions of effective mechanical quantities as well as the conditions that give meaningful deformation processes for homogenization problems with large deformations are reviewed. A continuum homogenization model is presented and recast as a Lagrangian-based approach for heterogeneous media that allows for an extension to discrete systems simulated via molecular dynamics (MD). A novel constitutive relation for the effective stress is derived so that the proposed Lagrangian-based approach can be used for the determination of the stress-deformation behavior of particle systems. The paper is concluded with a careful comparison between the proposed method and the Parrinello-Rahman approach to the determination of the stress-deformation behavior for MD systems. When compared with the Parrinello-Rahman method, the proposed approach clearly delineates under what conditions the Parrinello-Rahman scheme is valid. (c) 2005 Elsevier Ltd. All rights reserved.

【 授权许可】

Free