Direct Calculation of the Crystal-Melt Interfacial Free Energy via Molecular Dynamics Computer Simulation

@article{laird05b, abstract = {Abstract: We review our recent work on the direct calculation of the interfacial free energy, , of the crystal-melt interface via molecular dynamics computer simulation for a number of model systems. The value of as a function of crystal orientation is determined using a thermodynamic integration technique employing moving cleaving walls [Phys. Rev. Lett. 2000, 85, 4751]. The calculation is sufficiently precise to resolve the small anisotropy in , which is crucial in determining the kinetics and morpholgy of dendritic growth. We report values of for the hard-sphere and Lennard-Jones systems, as well as recent results on the series of inverse-power potentials. For the inverse sixth-, seventh-, and eigth-power systems, we determine for both fcc and bcc crystal structures. For these systems, the bcc-melt is lower than that for fcc crystals by about 25\%, consistent with recent experiments and computer simulations on fcc-forming systems that show preferential formation of bcc nuclei in the initial stages of crystallization. In addition, we show that our results give a molecular interpretation of Turnbull's rule, which is the empirical relationship between and the enthalpy of fusion.}, address = {Department of Mathematics, University of Leicester, Leicester, LE1 7RH, UK}, author = {Laird, B. B. and Davidchack, R. L. }, citeulike-article-id = {2027850}, doi = {http://dx.doi.org/10.1021/jp0530754}, journal = {J. Phys. Chem. B}, keywords = {hard-sphere, interface}, month = {September}, number = {38}, pages = {17802--17812}, posted-at = {2008-08-08 21:15:13}, priority = {0}, title = {Direct Calculation of the Crystal-Melt Interfacial Free Energy via Molecular Dynamics Computer Simulation}, url = {http://dx.doi.org/10.1021/jp0530754}, volume = {109}, year = {2005} }

TY - JOUR ID - laird05b L3 - citeulike-article-id:2027850 N2 - Abstract: We review our recent work on the direct calculation of the interfacial free energy, , of the crystal-melt interface via molecular dynamics computer simulation for a number of model systems. The value of as a function of crystal orientation is determined using a thermodynamic integration technique employing moving cleaving walls [Phys. Rev. Lett. 2000, 85, 4751]. The calculation is sufficiently precise to resolve the small anisotropy in , which is crucial in determining the kinetics and morpholgy of dendritic growth. We report values of for the hard-sphere and Lennard-Jones systems, as well as recent results on the series of inverse-power potentials. For the inverse sixth-, seventh-, and eigth-power systems, we determine for both fcc and bcc crystal structures. For these systems, the bcc-melt is lower than that for fcc crystals by about 25%, consistent with recent experiments and computer simulations on fcc-forming systems that show preferential formation of bcc nuclei in the initial stages of crystallization. In addition, we show that our results give a molecular interpretation of Turnbull's rule, which is the empirical relationship between and the enthalpy of fusion. IS - 38 JF - J. Phys. Chem. B AD - Department of Mathematics, University of Leicester, Leicester, LE1 7RH, UK EP - 17812 TI - Direct Calculation of the Crystal-Melt Interfacial Free Energy via Molecular Dynamics Computer Simulation VL - 109 SP - 17802 KW - hard-sphere KW - interface AU - Laird, BB AU - Davidchack, RL PY - 2005/09/29/ UR - http://dx.doi.org/10.1021/jp0530754 ER -