Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2009-09-20
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
16 pages, 7 figures
Scientific paper
10.1016/j.commatsci.2009.11.002
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation. The local QC energy is calculated by DFT with Cauchy-Born hypothesis and the nonlocal QC energy is determined by a self-consistent embedding approach, which couples nonlocal QC atoms to the vertices of the finite-elements at the local QC region. The QCDFT method is applied to a nanoindentation study of an Al thin film in the presence and absence of Mg impurities. The results show that the randomly distributed Mg impurities can significantly increase the ideal and yield strength of the Al thin film.
Lu Gang
Peng Qing
Zhang Xu
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