Hydrodynamic properties of the perfect hard-sphere crystal: microscopic computations with Helfand moments

Abstract

Within the framework of the local equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal were obtained through molecular dynamics simulations using the Helfand moments associated with momentum and energy transport. Because this crystal is face-centered cubic, the hydrodynamic properties we considered were hydrostatic pressure, isothermal bulk modulus, specific heat capacities and their ratio, three isothermal elastic constants (C11T,C12T,C44T) , heat conductivity, and three viscosities (η11,η12,η44) (in Voigt’s notation). These properties were computed as a function of the particle density. The pressure and transport coefficients diverge near the close-packing density, as the collision frequency per particle also diverges.