No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
3. U. Landman, W. D. Luedtke, R. N. Barnett, C. L. Cleveland, M. W. Ribarsky, E. Arnold, S. Ramesh, H. Baumgart, A. Martinez, and B. Khan, Phys. Rev. Lett. 56, 155 (1986).
15. U. R. Pedersen, F. Hummel, G. Kresse, G. Kahl, and C. Dellago, “Computing Gibbs free energy differences by interface pinning,” Phys. Rev. B (in press).
17. D. P. Woodruff, The Solid-Liquid Interface (Cambridge University Press, 1973).
21. D. Frenkel and B. Smit, in Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., edited by D. Frenkel, M. Klein, M. Parrinello, and B. Smit, Computational Science Series Vol. 1 (Academic Press, 2002).
22. M. E. Tuckerman, Statistical Mechanics: Theory and Molecular Simulations, Oxford Graduate Texts Vol. 1 (Oxford University Press, 2010).
48. G. E. Norman and V. S. Filinov, High Temp. 7, 216 (1969).
59. In this paper, we have only considered single component systems. For multi-component systems, the NpzT ensemble must be replaced by another ensemble (since it is only defined for single component systems). As an example, for a two component system one may consider the NANBpzT ensemble or the μAμBVT ensemble. We leave such investigations for a future study.
Article metrics loading...
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper, we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a solid and a liquid. This is done in a single equilibrium simulation by applying a harmonic field that biases the system towards two-phase configurations. The Gibbs free energy difference between the phases is determined from the average force that the applied field exerts on the system. As a test system, we study the Lennard-Jones model. It is shown that the coexistence line can be computed efficiently to a high precision when the IP method is combined with the Newton-Raphson method for finding roots. Statistical and systematic errors are investigated. Advantages and drawbacks of the IP method are discussed. The high pressure part of the temperature-density coexistence region is outlined by isomorphs.
Full text loading...
Most read this month