A Semi-Empirical Atomistic Approach in Materials Research

Abstract

With developments of semi-empirical interatomic potentials for realistic materials systems, atomistic approaches to a wide range of bulk and nanostructured materials become more and more feasible. This article outlines a recently developed semi-empirical interatomic potential model, the second nearest-neighbor modified embedded-atom method that shows a strong applicability to multicomponent systems. It is shown that the interatomic potentials can well reproduce fundamental physical properties of representative materials systems. Examples are used to illustrate the applications of the atomistic approach to calculation of fundamental physical properties of both nano and bulk structural materials such as thermodynamic, elastic, interface, and defect properties necessary to understand the materials behavior and to serve as input to larger-scale simulations.

Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations

“…36 This new Fe-C potential has been applied for pure iron, interstitial C in Fe, as well as several iron carbides. [37][38][39][40] However, there is no systematic investigation of the applicability of Lee's MEAM potential to iron carbides, [36][37][38][39][40] which play a crucial role in steel manufacturing and processing. In this paper, we summarize our recent work in pure iron and iron carbides phases using the MEAM approach.…”