@article {287,
	title = {Reply to {\textquotedblleft}Comment on {\textquoteleft}Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures{\textquoteright} {\textquotedblright}},
	journal = {Physical Review B},
	volume = {84},
	year = {2011},
	month = {Sep-26-2011},
	pages = { Article Number: 096103},
	abstract = {<p>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\&$\#$39;s free energy expression and parametrization [ Johnson et al. Mol. Phys. 78 591 (1993)] of the Lennard-Jones fluid.</p>
},
	issn = {1098-0121},
	doi = {10.1103/PhysRevB.84.096103},
	author = {Los, J. H. and Roland Jean-Marc Pellenq}
}
@article {288,
	title = {Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene},
	journal = {Physical Review B},
	volume = {84},
	year = {2011},
	month = {Aug-31-2011},
	pages = { Article Number: 085455},
	abstract = {<p>Application of the fourth moment approximation (FMA) to the local density of states within a tight binding description to build a reactive, interatomic interaction potential for use in large scale molecular simulations, is a logical and significant step forward to improve the second moment approximation, standing at the basis of several, widely used (semi-)empirical interatomic interaction models. In this paper we present a sufficiently detailed description of the FMA and its technical implications, containing the essential elements for an efficient implementation in a simulation code. Using a recent, existing FMA-based model for C-Ni systems, we investigated the size dependence of the diffusion of a liquid Ni cluster on a graphene sheet and find a power law dependence of the diffusion constant on the cluster size (number of cluster atoms) with an exponent very close to \&minus;2/3, equal to a previously found exponent for the relatively fast diffusion of solid clusters on a substrate with incommensurate lattice matching. The cluster diffusion exponent gives rise to a specific contribution to the cluster growth law, which is due to cluster coalescence. This is confirmed by a simulation for Ni cluster growth on graphene, which shows that cluster coalescence dominates the initial stage of growth, overruling Oswald ripening.</p>
},
	issn = {1098-0121},
	doi = {10.1103/PhysRevB.84.085455},
	author = {Los, J. H. and Christophe Bichara and Roland Jean-Marc Pellenq}
}
