Abstract
This chapter examines the link between bulk alloys and surfaces and the necessary conditions that effective simulation techniques must meet in order to properly describe, in a consistent manner, the varied phenomena that characterize each field of research. After a brief description of the thermodynamics of alloy formation and surface segregation in ordered and disordered alloys, model calculations combining the Monte Carlo method and suitable energy models are presented as fully complementary to experiments in order to gain insight in segregation and other surface phenomena, deployed by materials in order to minimize their surface free energy and hence their total Gibbs free energy. In the confrontation between experiments and modeling, it is assumed that the surface, as observed experimentally, corresponds to the equilibrium situation of minimal Gibbs free energy. The entropy part is modeled by the stochastic nature of Monte Carlo simulations, while the energy part is taken into account by appropriate energy models. In this chapter, we describe the (modified) embedded atom method, the derivation of its parameters, and its applications to several cases of interest.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.