An atomic mechanism for the boson peak in metallic glasses

The boson peak in metallic glasses is modeled in terms of local structural shear rearrangements. Using Eshelby's solution of the corresponding elasticity theory problem (J. D. Eshelby, Proc. Roy. Soc. A241, 376 (1957)), one can calculate the saddle point energy of such a structural rearrangement. The neighbourhood of the saddle point gives rise to soft resonant vibrational modes. One can calculate their density, their kinetic energy, their fourth order potential term and their coupling to longitudinal and transverse sound waves.Comment: 9 pages, 7 figures, 31 references, contribution to 11th International Workshop on Complex Systems, Andalo (Italy), March 200

Voronoi-Delaunay analysis of normal modes in a simple model glass

We combine a conventional harmonic analysis of vibrations in a one-atomic model glass of soft spheres with a Voronoi-Delaunay geometrical analysis of the structure. ``Structure potentials'' (tetragonality, sphericity or perfectness) are introduced to describe the shape of the local atomic configurations (Delaunay simplices) as function of the atomic coordinates. Apart from the highest and lowest frequencies the amplitude weighted ``structure potential'' varies only little with frequency. The movement of atoms in soft modes causes transitions between different ``perfect'' realizations of local structure. As for the potential energy a dynamic matrix can be defined for the ``structure potential''. Its expectation value with respect to the vibrational modes increases nearly linearly with frequency and shows a clear indication of the boson peak. The structure eigenvectors of this dynamical matrix are strongly correlated to the vibrational ones. Four subgroups of modes can be distinguished

Continuum limit of amorphous elastic bodies: A finite-size study of low frequency harmonic vibrations

The approach of the elastic continuum limit in small amorphous bodies formed by weakly polydisperse Lennard-Jones beads is investigated in a systematic finite-size study. We show that classical continuum elasticity breaks down when the wavelength of the sollicitation is smaller than a characteristic length of approximately 30 molecular sizes. Due to this surprisingly large effect ensembles containing up to N=40,000 particles have been required in two dimensions to yield a convincing match with the classical continuum predictions for the eigenfrequency spectrum of disk-shaped aggregates and periodic bulk systems. The existence of an effective length scale \xi is confirmed by the analysis of the (non-gaussian) noisy part of the low frequency vibrational eigenmodes. Moreover, we relate it to the {\em non-affine} part of the displacement fields under imposed elongation and shear. Similar correlations (vortices) are indeed observed on distances up to \xi~30 particle sizes.Comment: 28 pages, 13 figures, 3 table

Structure, Stresses and Local Dynamics in Glasses

The interrelations between short range structural and elastic aspects in glasses and glass forming liquids pose important and yet unresolved questions. In this paper these relations are analyzed for mono-atomic glasses and stressed liquids with a short range repulsive-attractive pair potentials. Strong variations of the local pressure are found even in a zero temperature glass, whereas the largest values of pressure are the same in both glasses and liquids. The coordination number z(J) and the effective first peak radius depend on the local pressures J's. A linear relation was found between components of site stress tensor and the local elastic constants. A linear relation was also found between the trace of the squares of the local frequencies and the local pressures. Those relations hold for glasses at zero temperature and for liquids. We explain this by a relation between the structure and the potential terms. A structural similarity between liquids and solids is manifested by similar dependencies of the coordination number on the pressures.Comment: 7 pages, 11 figure

Dynamic scaling and quasi-ordered states in the two dimensional Swift-Hohenberg equation

The process of pattern formation in the two dimensional Swift-Hohenberg equation is examined through numerical and analytic methods. Dynamic scaling relationships are developed for the collective ordering of convective rolls in the limit of infinite aspect ratio. The stationary solutions are shown to be strongly influenced by the strength of noise. Stationary states for small and large noise strengths appear to be quasi-ordered and disordered respectively. The dynamics of ordering from an initially inhomogeneous state is very slow in the former case and fast in the latter. Both numerical and analytic calculations indicate that the slow dynamics can be characterized by a simple scaling relationship, with a characteristic dynamic exponent of $1/4$ in the intermediate time regime

Structure and relaxations in liquid and amorphous Selenium

We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T_g and T_c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1. A small pre-peak at about 1 AA^-1 can be explained in terms of void correlations. In the intermediate self-scattering function, i.e. the density fluctuation correlation, classical behavior, alpha- and beta-regimes, is found. We also observe the plateau in the beta-regime below T_g. In a second step, we investigated the heterogeneous and/or homogeneous behavior of the relaxations. At both short and long times the relaxations are homogeneous (or weakly heterogeneous). In the intermediate time scale, lowering the temperature increases the heterogeneity. We connect these different domains to the vibrational (ballistic), beta- and alpha-regimes. We have also shown that the increase in heterogeneity can be understood in terms of relaxations

Interaction of quasilocal harmonic modes and boson peak in glasses

The direct proportionality relation between the boson peak maximum in glasses, $\omega_b$, and the Ioffe-Regel crossover frequency for phonons, $\omega_d$, is established. For several investigated materials $\omega_b = (1.5\pm 0.1)\omega_d$. At the frequency $\omega_d$ the mean free path of the phonons $l$ becomes equal to their wavelength because of strong resonant scattering on quasilocal harmonic oscillators. Above this frequency phonons cease to exist. We prove that the established correlation between $\omega_b$ and $\omega_d$ holds in the general case and is a direct consequence of bilinear coupling of quasilocal oscillators with the strain field.Comment: RevTex, 4 pages, 1 figur

Jamming at Zero Temperature and Zero Applied Stress: the Epitome of Disorder

We have studied how 2- and 3- dimensional systems made up of particles interacting with finite range, repulsive potentials jam (i.e., develop a yield stress in a disordered state) at zero temperature and applied stress. For each configuration, there is a unique jamming threshold, $\phi_c$, at which particles can no longer avoid each other and the bulk and shear moduli simultaneously become non-zero. The distribution of $\phi_c$ values becomes narrower as the system size increases, so that essentially all configurations jam at the same $\phi$ in the thermodynamic limit. This packing fraction corresponds to the previously measured value for random close-packing. In fact, our results provide a well-defined meaning for "random close-packing" in terms of the fraction of all phase space with inherent structures that jam. The jamming threshold, Point J, occurring at zero temperature and applied stress and at the random close-packing density, has properties reminiscent of an ordinary critical point. As Point J is approached from higher packing fractions, power-law scaling is found for many quantities. Moreover, near Point J, certain quantities no longer self-average, suggesting the existence of a length scale that diverges at J. However, Point J also differs from an ordinary critical point: the scaling exponents do not depend on dimension but do depend on the interparticle potential. Finally, as Point J is approached from high packing fractions, the density of vibrational states develops a large excess of low-frequency modes. All of these results suggest that Point J may control behavior in its vicinity-perhaps even at the glass transition.Comment: 21 pages, 20 figure