Quantifying uncertainty in molecular dynamics simulations of grain boundary migration

摘要: Molecular dynamics simulations of simple bicrystal systems have been much used as a tool to explore how the migration grain boundaries varies with their structure and experimental conditions. In order permit exploration large parameter space, many studies are forced rely on small number (often single simulation) for each configuration. The motion boundary is inherently statistical any variability in measured velocity should be taken into account subsequent analysis trends mobility. Here we present results numbers equivalent boundaries, which show that this can large, particularly when simulated. We bootstrap resampling approach characterise uncertainty using information simulation. robust across variety system sizes, temperat...