Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

Abstract

Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method (EDM), which couples the quantum mechanical (QM) and the molecular dynamics (MD) simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced. The EDM is applied to the study of the multilayer relaxation of the Ni (001) surface structure and is validated against the periodic density functional theory (DFT) calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.