Reply to “Comment on ‘Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures' ”

Abstract

The thermodynamic integration (TI) method for determining the melting temperature has to be performed with great care to ensure accuracy. Since the slopes of the Gibbs free energy curves as a function of temperature (or pressure) are usually rather close, small shifts in the free energy curves can lead to a large change in the calculated melting temperature. In this Reply to a Comment by Harvey and Gheribi [ Phys. Rev. B 84 096102 (2011)] on our paper [ Phys. Rev. B 81 064112 (2010)], we show that the error in the calculated melting temperature of nickel induced by some technical imperfections in our application of the TI method, as noticed and described in the Comment, is small compared to the error bar given in our paper. We also clarify supposed doubts about the accuracy of the TI method based on Johnson's free energy expression and parametrization [ Johnson et al. Mol. Phys. 78 591 (1993)] of the Lennard-Jones fluid.