Lattice elasticity, waves and temperature from an interaction potential

Abstract

Kinetic theory is taught to first-year students of physics as a plausible account of thermal equilibrium on the microscopic scale. However, it does not adequately clarify important properties like elasticity, lattice waves, phonons, optical oscillations, bandgap and so on, that are postulated through atomic vibrations. In this article, we apply simple computational tools in four computational experiments to study the effects of the vibrations of 373 atoms of a face-centered cubic crystal such as copper. We also discuss the perturbation modelling approach, the Sutton–Chen potential, and discrete integration. The experiments have different aims e.g. determining the steady-state atom arrangement starting from an arbitrarily specified cluster, the elasticity, the ensuing wave motion, lattice resonance, acoustic properties, and temperature rise. The calculated results agree well with their literature values.