skip to main content

SciTech ConnectSciTech Connect

Title: Fluid-solid transition in simple systems using density functional theory

A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard–Jones potential and the full Lennard–Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.
Authors:
;  [1]
  1. Department of Physics, Banaras Hindu University, Varanasi-221 005 (India)
Publication Date:
OSTI Identifier:
22489648
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; CORRELATION FUNCTIONS; CRYSTALS; DENSITY FUNCTIONAL METHOD; FCC LATTICES; FLUIDS; FREE ENERGY; MELTING POINTS; SIMULATION; SOLIDS; SYMMETRY BREAKING