Modified weighted density-functional approach to the crystal-melt interface
- 1 February 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review E
- Vol. 57 (2), 1939-1945
- https://doi.org/10.1103/physreve.57.1939
Abstract
We present a modified weighted density-functional approach to study the structure and energetics of the crystal-melt interface of hard sphere fluid. Compared to the earlier theories of the solid-liquid interface, computational requirements have been considerably reduced through the newly defined layer-by-layer weighted density. Interfacial width obtained from the present approach is slightly larger than that obtained from earlier weighted density based theories using density parametrization, but is close to the result from similar theories with free minimization as well as the computer simulation result of soft-sphere potential, which resembles hard sphere potential. Surface free energy predicted by the present theory is somewhat lower than that obtained from earlier weighted density based approaches with density parametrization but is again close to that of free minimization with respect to the density distribution at the interface.
Keywords
This publication has 38 references indexed in Scilit:
- Layerwise Structure in the fcc {111} Solid-Liquid InterfacePhysical Review Letters, 1986
- Molecular dynamics investigation of the crystal–fluid interface. VI. Excess surface free energies of crystal–liquid systemsThe Journal of Chemical Physics, 1986
- Molecular dynamics of the crystal–fluid interface. V. Structure and dynamics of crystal–melt systemsThe Journal of Chemical Physics, 1986
- The structure and thermodynamics of a solid–fluid interface. IIThe Journal of Chemical Physics, 1983
- Soft-sphere model for the crystal–liquid interface: A molecular dynamics calculation of the surface stressThe Journal of Chemical Physics, 1980
- Density-functional theory of classical systemsPhysical Review A, 1977
- Studies in Molecular Dynamics. V. High-Density Equation of State and Entropy for Hard Disks and SpheresThe Journal of Chemical Physics, 1968
- Melting Transition and Communal Entropy for Hard SpheresThe Journal of Chemical Physics, 1968
- Thermal Properties of the Inhomogeneous Electron GasPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964