Modeling: The Role Of Atomistic Simulations

A major advantage of atomistic simulations is that a detailed picture of the model under investigation is available, and so they have been very instrumental in explaining the connection of macroscopic properties to the atomic scale. Simulations play a significant role in the development and testing of theories. For example, simulations have been extensively used to test the mode-coupling theory (MCT). The theory predicts that at some critical temperature

T

c

, known as the

mode-coupling temperature

, the supercooled liquid undergoes a structural arrest, prohibiting the system from accessing all possible states, thus, essentially undergoing an ergodic to nonergodic transition. It gives definite predictions on various correlation functions that can be calculated directly in simulations. Simulations and MCT have played a tremendous role in elucidating a majority of what we now understand about the dynamics of glass-forming systems.

Simulations can also be used to compare with experimental results to validate the model, so that one can use simulation results to measure properties not accessible to experiments. In many cases, as will be illustrated in the next sections, results of simulations motivate experimental investigations. Part of the goal of this chapter is to examine the contributions of atomic simulations to the current state of understanding of metallic glasses.