We introduce the density functional theory (DFT) local quasicontinuum method: a first principles multiscale material model that embeds DFT unit cells at the subgrid level of a finite element computation. The method can predict the onset of dislocation nucleation in both single crystals and those with inclusions, although extension to lattice defects awaits new methods. We show that the use of DFT versus embedded-atom method empirical potentials results in different predictions of dislocation nucleation in nanoindented face-centered-cubic aluminum.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Sep 2004|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics