Simulation of magnetovolume effects in ferromagnets by a combined molecular dynamics and Monte Carlo approach

We present a combined molecular dynamics and Monte Carlo simulation method that treats the vibrational and magnetic degrees of freedom on an equal footing in calculating the equilibrium properties of magnetovolume-coupled local moment systems. We apply this method to a simple model system, a single-species ferromagnet with nearest-neighbor-only interatomic Lennard-Jones potential and nearest-neighbor-only intermoment Ising interactions, and calculate the relevant equilibrium properties. Some results occur that are not predicted by previous calculations that use mean-field or Landau-type approximations. {} 1996 The American Physical Society.