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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…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
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…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
This note has no new results and is therefore not intended to be submitted to a "research" journal in the foreseeable future, but to be available to the numerous individuals who are interested in this issue. The Debye-Waller factor is the…
An exact analytical expression for the static structure factor $S(k)$ in disordered materials is derived from Fourier transformed neighbor distribution decompositions in real space, and permits to reconstruct the function $S(k)$ in an…
He atom scattering has been shown to be a sensitive probe of electron-phonon interaction properties at surfaces. Here it is shown that measurements of the thermal attenuation of the specular He atom diffraction peak (the Debye-Waller…
We show that the prediction of mode-coupling theory for a model of a network-forming strong glass-former correctly describes the wave-vector dependence of the Debye-Waller factor. To obtain a good description it is important to take into…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
Structure factors describe how incident radiation is scattered from materials such as silicon and germanium and characterize the physical interaction between the material and scattered particles. We use neutron pendell\"{o}sung…
The van der Waals liquid orthoterphenyl has long been used as a model system in the study of the glass transition. Motivated by mode-coupling theory, extensive experiments have been undertaken to monitor the onset of structural relaxation…
We calculate for a binary mixture of Lennard-Jones particles the time dependence of the solution of the mode-coupling equations in which the full wave vector dependence is taken into account. In addition we also take into account the short…
Within a recently developed mode-coupling theory for fluids confined to a slit we elaborate numerical results for the long-time limits of suitably generalized intermediate scattering functions. The theory requires as input the density…
By combining aspects of the coherent and self intermediate scattering functions, measured by dynamical light scattering on a suspension of hard sphere-like particles, we show that the arrest of particle number density fluctuations spreads…
We present a measurement protocol and a data reduction workflow for obtaining single-crystal X-ray total-scattering datasets that capture both Bragg-peak and diffuse scattering intensities on an absolute (electrons2/atom) scale. We further…
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…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
The statistical properties of coherent radiation scattered from phase-ordering materials are studied in detail using large-scale computer simulations and analytic arguments. Specifically, we consider a two-dimensional model with a…
We present direct numerical simulations (DNS) of particle deposition in a turbulent channel flow, incorporating a viscoelastic soft-sphere collision model with temperature-dependent van der Waals adhesion. Particle-wall contact is governed…