相关论文: The Structural Origin of Enhanced Dynamics at the …

The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…

Prompted by recent experimental developments, a theory of surface scattering of fast atoms at grazing incidence is developed. The theory gives rise to a quantum mechanical limit for ordered surfaces that describes coherent diffraction peaks…

Dynamics near the surface of glasses is generally much faster than in the bulk. Neglecting static perturbations of structure at the surface, we use random first order transition theory to show the free energy barrier for activated motion…

A new quantum-theoretical derivation of the elastic and inelastic scattering probability of He atoms from a metal surface, where the energy and momentum exchange with the phonon gas can only occur through the mediation of the surface…

Several experiments on molecular and metallic glasses have shown that the ability of vapor deposition to produce ultrastable glasses is correlated with their structural and thermodynamic properties. Here we investigate the vapor deposition…

External stress can accelerate molecular mobility of amorphous solids by several orders of magnitude. The changes in mobility are commonly interpreted through the Eyring model, which invokes an empirical activation volume whose origin…

Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…

In a preceding paper, Mukhopadhyay and I studied the diffusive motion of a tagged molecule in a heterogeneous glass-forming liquid at temperatures just above a glass transition. Among other features of this system, we postulated a relation…

Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…

From numerical minimization of a model free energy functional for a system of hard spheres, we show that the width of the local peaks of the time-averaged density field at a glassy free-energy minimum exhibits large spatial variation,…

The dramatic slowdown of dynamics in supercooled liquids approaching the glass transition remains one of the central unresolved problems in condensed matter physics. We review approaches that attribute this slowdown to growing thermodynamic…

We report that the local Debye-Waller factor in a simulated 2D glass-forming mixture exhibits significant spatial heterogeneities and that these short time fluctuations provide an excellent predictor of the spatial distribution of the long…

We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…

Low-temperature properties of crystalline solids can be understood using harmonic perturbations around a perfect lattice, as in Debye's theory. Low-temperature properties of amorphous solids, however, strongly depart from such descriptions,…

In this paper we demonstrate that the weak temperature dependence of structure factor of supercooled liquids, a defining feature of the glass transition, is a consequence of the averaging of the scattering intensity either due to the use of…

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…

Elastic models of the glass transition relate the relaxation dynamics and the elastic properties of structural glasses. They are based on the assumption that the relaxation dynamics occurs through activated events in the energy landscape…

We describe a series of surface levelling experiments in glassy polystyrene (PS) of varying molecular weight. The evolution through a mobile surface layer is described by the glassy thin film equation that was introduced and used in a…

A generic aggregate forming system in two dimensions (2D) is studied using canonical ensemble constant temperature molecular dynamics simulation. The aggregates form due to the competition between short range attraction and long range…