B. Slater et Mgb. Drew, MONTE-CARLO SIMULATIONS OF THE FIRST-ORDER PHASE-TRANSITION IN VANADIUM DIOXIDE, Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic, 73(1), 1996, pp. 59-69
Monte Carlo techniques previously applied to modelling nucleation proc
esses by van Duijneveldt and Frenkel in 1992, have been used to invest
igate a first-order phase transition of vanadium dioxide which occurs
at 340 K. A low-symmetry monoclinic distorted rutile phase transforms
to a tetragonal rutile-type structure. Interionic potentials have been
derived from a periodic Hartree-Fock study of this transition: which
reproduce the structural parameters of the two phases to within 4%. No
n-Boltzmann-weighted Monte Carlo simulations showed that a small free-
energy barrier (of the order of kT), separates the distorted structure
from the more thermodynamically stable phase.