Related papers: Factors influencing thermal solidification of bent…
We identify putatively maximally dense packings of tangent-sphere trimers with fixed bond angles ($\theta = \theta_0$) using a novel method, and contrast them to the disordered jammed states they form under quasistatic and dynamic athermal…
Melting temperatures at ambient pressure of systems of isosceles Lennard-Jones trimers with angles ranging from 70 degrees to 100 degrees are determined. Two crystal structures are considered: a distorted body centered cubic structure and a…
We study how solidification of model freely rotating polymers under athermal quasistatic compression varies with their bond angle $\theta_0$. All systems undergo two discrete, first-order-like transitions: entanglement at $\phi =…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
Numerical simulations of soft-core frictionless disks in two dimensions are carried out to study behavior of a simple liquid as a function of thermal temperature $T$, packing fraction $\phi$, and uniform applied shear strain rate…
The high cooling rate needed for preparing the metallic glass (MG) makes the nonequilibrium nature of glass formation more prominent and requires a better quenching technique than ever before. Here, we formulate the cooling process in an…
Investigations of directionally solidifying melt pools during metal additive manufacturing (AM) reveal that the resulting subgrain cellular structures often grow along crystalline orientations different from the temperature gradient…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…
We identify the maximally dense lattice packings of tangent-disk trimers with fixed bond angles ($\theta = \theta_0$) and contrast them to both their nonmaximally-dense-but-strictly-jammed lattice packings as well as the disordered jammed…
Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnstr\"{o}m for ortho-terphenyl. In the crystal, the three spheres that make up the rigid molecule sit near…
The critical cooling rate $R_{\rm c}$ above which charge ordering is kinetically avoided upon cooling, which results in charge-glass formation, was investigated for the geometrically frustrated system $\theta$-(BEDT-TTF)$_2X$. X-ray…
We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Utilising Car-Parrinello molecular dynamics simulations, the finite temperature behaviour of water trimers, (H2O)3, in both neutral and anionic frameworks, has been investigated. A significant structural change in the anionic structure has…
Directional solidification of water-based solutions has emerged as a versatile technique to template hierarchical porous materials, but this nonequilibrium process remains incompletely understood. Here we use phase-field simulations to shed…
Many structural glasses feature static and dynamic mechanical properties that can depend strongly on glass formation history. The degree of universality of this history-dependence, and what it is possibly affected by, are largely…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
The improvements of the knowledge of the seismic structure of the inner core and the complexities thereby revealed ask for a dynamical origin. Sub-solidus convection was one of the early suggestions to explain the seismic anisotropy, but it…
The jamming of bi-disperse soft core disks is considered, using a variety of different protocols to produce the jammed state. In agreement with other works, we find that cooling and compression can lead to a broad range of jamming packing…
The statistical mechanical behavior of weakly nonlinear multimoded optical settings is attracting increased interest during the last few years. The main purpose of this work is to numerically investigate the main factors that affect the…