A molecular theory for the freezing of hard spheres

摘要: Using statisical mechanics and a series of well‐defined approximations we present calculation the equilibrium liquid to solid transition for hard spheres. No computer simulation results are used. The is located from structural information about using first‐principles order parameter theory freezing. parameters coefficients Fourier expansion spatially varying single‐particle density ρ(r) in terms reciprocal lattice vectors solid. thermodynamic properties calculated perturbation ρ(r). effects second this intermediate wavelength investigated first time. predicts that freezing occurs with 0.976 an fcc 1.035 (in units σ3, where σ sphere diameter), good agreement Monte Carlo simulations which find empirically at densi...