Atomistic modeling of interfaces and their impact on microstructure and properties Original Research Article

Atomic-level modeling of materials provides fundamental insights into phase stability, structure and properties of crystalline defects, and to physical mechanisms of many processes ranging from atomic diffusion to interface migration. This knowledge often serves as a guide for the development of mesoscopic and macroscopic continuum models, with input parameters provided by atomistic models. This paper gives an overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials. Modern computer simulation methodologies are discussed and illustrated by several applications related to thermodynamic, kinetic and mechanical properties of materials. Existing challenges and future research directions in this field are outlined.