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Register a new userPressure dependence of diffusion in simple glasses and supercooled liquids
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Authors
H. R. Schober
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Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion constant in a binary Lennard-Jones Glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot liquid to a plateau value. Near the critical temperature of the mode coupling theory it rises steeply, but in the glassy state we find again small values, similar to the ones in the liquid. The peak of the activation volume at the critical temperature is in agreement with the prediction of mode coupling theory.
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The inelastic scattering intensities of glasses and amorphous materials has a maximum at a low frequency, the so called Boson peak. Under applied hydrostatic pressure, $P$, the Boson peak frequency, $omega_{rm b}$, is shifted upwards. We have shown previously that the Boson peak is created as a result of a vibrational instability due to the interaction of harmonic quasi localized vibrations (QLV). Applying pressure one exerts forces on the QLV. These shift the low frequency part of the excess spectrum to higher frequencies. For low pressures we find a shift of the Boson peak linear in $P$, whereas for high pressures the shift is $propto P^{1/3}$. Our analytics is supported by simulation. The results are in agreement with the existing experiments.
Recent numerical studies on glassy systems provide evidences for a population of non-Goldstone modes (NGMs) in the low-frequency spectrum of the vibrational density of states $D(omega)$. Similarly to Goldstone modes (GMs), i. e., phonons in solids, NGMs are soft low-energy excitations. However, differently from GMs, NGMs are localized excitations. Here we first show that the parental temperature $T^*$ modifies the GM/NGM ratio in $D(omega)$. In particular, the phonon attenuation is reflected in a parental temperature dependency of the exponent $s(T^*)$ in the low-frequency power law $D(omega) sim omega^{s(T^*)}$, with $2 leq s(T^*) leq 4 $. Secondly, by comparing $s(T^*)$ with $s(p)$, i. e., the same quantity obtained by pinning mttp{a} $p$ particle fraction, we suggest that $s(T^*)$ reflects the presence of dynamical heterogeneous regions of size $xi^3 propto p$. Finally, we provide an estimate of $xi$ as a function of $T^*$, finding a mild power law divergence, $xi sim (T^* - T_d)^{-alpha/3}$, with $T_d$ the dynamical crossover temperature and $alpha$ falling in the range $alpha in [0.8,1.0]$.
In this note we revisit the Kovacs effect, concerning the way in which the volume of a glass-forming liquid, which has been driven out of equilibrium, changes with time while the system evolves towards a metastable state. The theoret- ical explanation of this phenomenon has attracted much interest even in recent years, because of its relation with some subtle aspects of the still elusive nature of the glass transition. In fact, even if there is a rather general consensus on the fact that what is experimentally observed on cooling is the dramatic effect produced by the dynam- ical arrest of slower degrees of freedom over the experimental time scale, it is not yet clear whether this phenomenology can be justified upon assuming the existence of an underlying (possibly, high order) phase transition at lower temperatures.
Atomic correlations in a simple liquid in steady-state flow under shear stress were studied by molecular dynamics simulation. The local atomic level strain was determined through the anisotropic pair-density function (PDF). The atomic level strain has a limited spatial extension whose range is dependent on the strain rate and extrapolates to zero at the critical strain rate. A failure event is identified with altering the local topology of atomic connectivity by exchanging bonds among neighboring atoms.
We present a detailed investigation of the wave vector dependence of collective atomic motion in Au49Cu26.9Si16.3Ag5.5Pd2.3 and Pd42.5Cu27Ni9.5P21 supercooled liquids close to the glass transition temperature. Using x-ray photon correlation spectroscopy in a precedent uncovered spatial range of only few interatomic distances, we show that the microscopic structural relaxation process follows in phase the structure with a marked slowing down at the main average inter-particle distance. This behavior is accompanied by dramatic changes in the shape of the intermediate scattering functions which suggest the presence of large dynamical heterogeneities at length-scales corresponding to few particle diameters. A ballistic-like mechanism of particle motion seems to govern the structural relaxation of the two systems in the highly viscous phase, likely associated to hopping of caged particles in agreement with theoretical studies.
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