Fluctuations in molecular dynamics simulations

Statistical fluctuations of a system about its equilibrium state, monitored in a molecular dynamics simulation, are an effective means of computing the thermodynamic and kinetic properties of interfaces in metals and alloys. In this work, three applications of fluctuation analyses are reviewed. First, the capillary fluctuation method can be used to extract the stiffness of grain boundaries, as well as the solid–liquid interfacial free energy …