We describe a constant-traction molecular dynamics method to perform simulations of a generic atomistic system under an applied external load. The main objective is to ensure consistency between the atomistic model and the macroscopic continuum-mechanics description. Examples of simulations for different kinds of extended defects under an external load, such as a grain boundary, an elliptical microcrack, and a screw dislocation in a fcc crystal are presented, and compared with the results of the corresponding continuum mechanics description.
|Pages (from-to)||141071 - 141076|
|Number of pages||6|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1 Jan 2002|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics