Density-functional theory and atomistic simulation of the hard-sphere melt-solid interface

@article{kyrlidis95, abstract = {The melt-solid interface of hard spheres is studied by atomistic simulations and density-functional theory (DFT). The Monte Carlo method is used to compute density profiles for the three most important orientations of the fcc-solid–melt interface. The interface ranges in thickness from 4d for the loosely packed (110) interface to 6d for the closely packed (111) interface, where d is the hard-sphere diameter. The planar generalized effective liquid approximation (PGELA) free energy functional, which accurately predicts solid and liquid free energies and coexistence conditions, is used in the DFT analysis of the hard-sphere melt-solid interface. Two parametrizations are compared for variations of the density in the interfacial region. The structural predictions of the interface by the Carnahan-Starling PGELA are in good agreement with the simulations. The calculations of the surface free energies show that the (110) interface has a smaller surface free energy, followed by the (100) interface and then closely by the (111) interface. These results are compared to other recent studies of the hard-sphere melt-solid interface.}, author = {Kyrlidis, Agathagelos and Brown, Robert A. }, citeulike-article-id = {3037712}, doi = {http://dx.doi.org/10.1103/PhysRevE.51.5832}, journal = {Physical Review E}, keywords = {hard-sphere, interface, simulation}, month = {June}, number = {6}, pages = {5832+}, posted-at = {2008-07-23 21:40:31}, priority = {2}, publisher = {American Physical Society}, title = {Density-functional theory and atomistic simulation of the hard-sphere melt-solid interface}, url = {http://dx.doi.org/10.1103/PhysRevE.51.5832}, volume = {51}, year = {1995} }

TY - JOUR ID - kyrlidis95 L3 - citeulike-article-id:3037712 N2 - The melt-solid interface of hard spheres is studied by atomistic simulations and density-functional theory (DFT). The Monte Carlo method is used to compute density profiles for the three most important orientations of the fcc-solid–melt interface. The interface ranges in thickness from 4d for the loosely packed (110) interface to 6d for the closely packed (111) interface, where d is the hard-sphere diameter. The planar generalized effective liquid approximation (PGELA) free energy functional, which accurately predicts solid and liquid free energies and coexistence conditions, is used in the DFT analysis of the hard-sphere melt-solid interface. Two parametrizations are compared for variations of the density in the interfacial region. The structural predictions of the interface by the Carnahan-Starling PGELA are in good agreement with the simulations. The calculations of the surface free energies show that the (110) interface has a smaller surface free energy, followed by the (100) interface and then closely by the (111) interface. These results are compared to other recent studies of the hard-sphere melt-solid interface. IS - 6 JF - Physical Review E TI - Density-functional theory and atomistic simulation of the hard-sphere melt-solid interface PB - American Physical Society VL - 51 SP - 5832 KW - hard-sphere KW - interface KW - simulation AU - Kyrlidis, Agathagelos AU - Brown, Robert PY - 1995/06/01/ UR - http://dx.doi.org/10.1103/PhysRevE.51.5832 ER -