The face-centered cubic (fcc) and hexagonal close-packed (hcp) hard-sphere crystals are known to have almost the same entropy. In this paper, the entropy of both crystals close to dense packing is calculated by direct evaluation of the configurational partition function. This is done using an...
The density functional theory of freezing is used to study the liquid to crystal phase transition in the hardsphere and Lennard‐Jones systems. An importan... BB Laird,JD Mccoy,ADJ Haymet - 《Journal of Chemical Physics》 被引量: 132发表: 1987年 Solid-fluid phase transition of quantum hard...
As a result the local density of the solid is shown to become very negative in the interstitial regions. Therefore we have reconsidered the theory of freezing starting from formally exact equations, making three physical approximations and testing all numerical methods for the case of the freezing ...
For illustrative purpose, we took a three-component mixture with symmetric size-distribution, and we studied the solid phase (fcc crystal) of this system. Our results show that the equation of state is very sensitive to the polydispersity. Furthermore, in the high-pressure region, where no (...
solid-liquid phase transitionhard sphere moleculespair direct correlation functionIn this article we first introduce the weighted density approximation (WDA) to study the classical inhomogeneous system such as inhomogeneous fluids. Then we introduce the modified weighted density approximation (MWDA) to ...
crystal symmetrycrystallisationmolecular dynamics methodstatistical mechanics/ crystallization kineticsHCP close orderFCC close orderdense hard sphere packingsmolecular dynamics modelscrystalline orderWe investigate the kinetics of crystallization in large molecular-dynamics models of dense hard sphere packings (16000...
The behaviour of confined particles resembles that of the bulk with increase in the pore size, while its deviation from the bulk is found to be larger at the solid-like phase. For the pore radius below 5.0, FCC-like crystal clusters are not formed in spherically confined hard spheres....
For illustrative purpose, we took a three-component mixture with symmetric size-distribution, and we studied the solid phase (fcc crystal) of this system. Our results show that the equation of state is very sensitive to the polydispersity. Furthermore, in the high-pressure region, where no (...
thermodynamically stable solid phasedegenerate crystalorthogonally directed neighboring dimersFree energies of a few crystalline structures of hard, homonuclear dimers have been calculated using the Einstein-crystal method for various sample sizes and extrapolated to the thermodynamic limit. In contrast to ...
free energyequation of statefreezingdensity functionalThe Helmholtz free energy and equation of the state of an fcc crystal are calculated, where the interaction between the molecules is hard sphere-Yukawa potential. Here the perturbational density functional method is used. This method is introduced ...