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Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…
We have developed the first laser damage simulation algorithm capable of determining crater and surface modification morphology from microscopic physics. Rapid progress in the field of high intensity ultrafast lasers has enabled its utility…
The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…
We propose a new unfitted finite element method for simulation of two-phase flows in presence of insoluble surfactant. The key features of the method are 1) discrete conservation of surfactant mass; 2) the possibility of having meshes that…
We propose a theoretical framework to calculate capillary stresses in complex mesoporous materials, such as moist sand, nanoporous hydrates, and drying colloidal films. Molecular simulations are mapped onto a phase-field model of the…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
A systematically designed study has been conducted to understand and clearly demarcate the degree of contribution by the constituting elements to the surface tension of nanocolloids. The effects of elements such as surfactants, particles…
We propose a finite element method for simulating one-dimensional solid models moving and experiencing large deformations while immersed in generalized Newtonian fluids. The method is oriented towards applications involving microscopic…
In soft amorphous materials, shear cessation after large shear deformation leads to structures having residual shear stress. The origin of these states and the distribution of the local shear stresses within the material is not well…
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
Understanding rock shear failure behavior is crucial to gain insights into slip-related geohazards such as rock avalanches, landslides, and earthquakes. However, descriptions of the progressive damage on the shear surface are still…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Atomistic computations of the Peierls stress in fcc metals are relatively scarce. By way of contrast, there are many more atomistic computations for bcc metals, as well as mixed discrete-continuum computations of the Peierls-Nabarro type…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…