Investigations of interface phenomena via atomistic simulation




Hickman, James Francis

Journal Title

Journal ISSN

Volume Title



In the first section of the thesis we examine a phenomenon known as grain boundary (GB) pre-melting in binary systems. Many GBs develop highly disordered, liquid-like structures at high temperatures. In alloys, this effect is less understood as it can be fueled by solute segregation to the boundary. In single component systems, pre-melted GBs are often modeled by a thin liquid layer located between two solid-liquid interfaces interacting via a disjoining potential. We have extended this formalism to binary systems and proposed a single analytical form of the disjoining potential that describes repulsive, attractive and intermediate interactions. The potential is verified by Monte Carlo simulations of three different GBs in Cu-Ag alloys modeled using an embedded atom potential. The proposed approach is generic and can be applied to other alloys in the future.



Materials Science, Computational physics, Condensed matter physics, Grain boundary phases, Grain boundary pre-melting, Molecular dynamics, Monte Carlo simulations, Temperature fluctuations