Related papers: Structural Relaxation Kinetics for First and Secon…
In the mode coupling theory of the liquid to glass transition the long time structural relaxation follows from equations solely determined by equilibrium structural parameters. The present extension of these structural relaxation equations…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
A wide range of glassy and disordered materials exhibit complex, non-exponential, structural relaxation (aging). We propose a simple nonlinear rate equation d\delta/dt = a [1-exp (b\delta)], where '\delta' is the normalized deviation of a…
A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in…
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…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
The study of the response of amorphous materials to oscillatory strain is traditionally performed with many repeated cycles. We argue that it pays to consider carefully just one cycle (and may be a second), to reveal the rich physics that…
The low temperature properties of glass are distinct from those of crystals due to the presence of poorly understood low-energy excitations. The tunneling model proposes that these are atoms tunneling between nearby equilibria, forming…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Molecular dynamics simulations were carried out on a Lennard-Jones binary mixture of rigid (fixed bond length) diatomic molecules. The translational and rotational correlation functions, and the corresponding susceptibilities, exhibit two…
Semicrystalline polymers (SCP) represent important class of materials used in many applications from packaging to transportation to electronics to pharmaceuticals. Understanding the structure and dynamics of the crystalline and amorphous…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
The dynamics of weak vs. strong first order phase transitions is investigated numerically for 2+1 dimensional scalar field models. It is argued that the change from a weak to a strong transition is itself a (second order) phase transition,…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…
Amorphous solids exhibit intrinsic, local structural transitions, that give rise to the well known quantum-mechanical two-level systems at low temperatures. We explain the microscopic origin of the electric dipole moment of these two-level…
Strain in a material induces shifts in vibrational frequencies, which is a probe of the nature of the vibrations and interatomic potentials, and can be used to map local stress/strain distributions via Raman microscopy. This method is…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Often a number of precipitation processes in steels and alloys occur simultaneously (they have the same origin in time) albeit at different rates. Consequently, isothermic transformations are accompanied, in this case, by the occurrence of…
Amorphous solids or glasses are known to exhibit stretched-exponential decay over broad time intervals in several of their macroscopic observables: intermediate scattering function, dielectric relaxation modulus, time-elastic modulus etc.…