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We report numerical calculations of the concentration of interstitials in hard-sphere crystals. We find that, in a three-dimensional fcc hard-sphere crystal at the melting point, the concentration of interstitials is 2 * 10^-8. This is some three orders of magnitude lower than the concentration of vacancies. A simple, analytical estimate yields a value that is in fair agreement with the numerical results.
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By extending the nonequilibrium potential refinement algorithm and lattice switch method to the semigrand ensemble, the semigrand potentials of the fcc and hcp structures of polydisperse hard-sphere crystals are calculated with the bias sampling scheme. The result shows that the fcc structure is more stable than the hcp structure for polydisperse hard-sphere crystals below the terminal polydispersity.
We report a numerical calculation of the elastic constants of the fcc and hcp crystal phases of monodisperse hard-sphere colloids. Surprisingly, some of these elastic constants are very different (up to 20%), even though the free energy, pressure and bulk compressibility of the two crystal structures are very nearly equal. As a consequence, a moderate deformation of a hard-sphere crystal may make the hcp phase more stable than the fcc phase. This finding has implications for the design of patterned templates to grow colloidal hcp crystals. We also find that, below close packing, there is a small, but significant, difference between the distances between hexagonal layers (c/a ratios) of fcc and hcp crystals.
We demonstrate a novel method of introducing point defects (mono and di-vacancies) in a confined mono-layer colloidal crystal by manipulating individual particles with optical tweezers. Digital video microscopy is used to study defect dynamics in real space and time. We analyze the topological arrangements of the particles in the defect core and establish their connection with the energetics of the system. It is found that thermal fluctuations excite point defects into textit{dislocation multipole} configurations. We extract the dislocation pair potential at near field, where cores overlap and linear elasticity is not applicable.
There is growing evidence that the flow of driven amorphous solids is not homogeneous, even if the macroscopic stress is constant across the system. Via event driven molecular dynamics simulations of a hard sphere glass, we provide the first direct evidence for a correlation between the fluctuations of the local volume-fraction and the fluctuations of the local shear rate. Higher shear rates do preferentially occur at regions of lower density and vice versa. The temporal behavior of fluctuations is governed by a characteristic time scale, which, when measured in units of strain, is independent of shear rate in the investigated range. Interestingly, the correlation volume is also roughly constant for the same range of shear rates. A possible connection between these two observations is discussed.
The structure of polydisperse hard sphere fluids, in the presence of a wall, is studied by the Rosenfeld density functional theory. Within this approach, the local excess free energy depends on only four combinations of the full set of density fields. The case of continuous polydispersity thereby becomes tractable. We predict, generically, an oscillatory size segregation close to the wall, and connect this, by a perturbation theory for narrow distributions, with the reversible work for changing the size of one particle in a monodisperse reference fluid.
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