Inferring elastic properties of an fcc crystal from displacement correlations: subspace projection and statistical artifacts
Abstract
We compute the effective dispersion and vibrational density of states (DOS) of two-dimensional subregions of three-dimensional face-centered-cubic crystals using both a direct projection-inversion technique and a Monte Carlo simulation based on a common underlying Hamiltonian. We study both a (111) and (100) plane. We show that for any given direction of wave vector, both (111) and (100) show an anomalous ω(2)∼q regime at low q where ω(2) is the energy associated with the given mode and q is its wave number. The ω(2)∼q scaling should be expected to give rise to an anomalous DOS, D(ω), at low ω: D(ω)∼ω(3) rather than the conventional Debye result: D(ω)∼ω(2). The DOS for (100) looks to be consistent with D(ω)∼ω(3), while (111) shows something closer to the conventional Debye result at the smallest frequencies. In addition to the direct projection-inversion calculation, we perform Monte Carlo simulations to study the effects of finite sampling statistics. We show that finite sampling artifacts act as an effective disorder and bias D(ω), giving a behavior closer to D(ω)∼ω(2) than D(ω)∼ω(3). These results should have an important impact on the interpretation of recent studies of colloidal solids where the two-point displacement correlations can be obtained directly in real-space via microscopy.
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