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Glass forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales. These behaviors play a crucial role in determining many material properties. However, the relaxation…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
Hexagonal layered crystalline materials, such as graphene, boron nitride, tungsten sulfate, and so on, have attracted enormous attentions, due to their unique combination of atomistic structures and superior thermal, mechanical, and…
We present results on a series of 2D atomistic computer simulations of amorphous systems subjected to simple shear in the athermal, quasistatic limit. The athermal quasistatic trajectories are shown to separate into smooth, reversible…
Tailoring of individual single-atom-thick layers in nanolaminated materials offers atomic-level control over material properties. Nonetheless, multielement alloying in individual atomic layers in nanolaminates is largely unexplored. Here,…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Controlling ultrafast material transformations with atomic precision is essential for future nanotechnology. Pulsed laser annealing (LA), inducing extremely rapid and localized phase transitions, is a powerful way to achieve this, but it…
The mechanical stability of open single wall carbon nanotubes (SWCNT) under axial stress (compression and tension) and twist has been re-examined in a search of specific tube-length and load scaling. SWCNT with different chiralities and…
We use a recent scaling analysis of the quasielastic electron scattering data from $^{12}$C to predict the quasielastic charge-changing neutrino scattering cross sections within an uncertainty band. We use a scaling function extracted from…
An accurate description of elastic effects of coherent microstructures is necessary for the predictive modeling of microstructural evolution in many structural materials. To date, there has not been a demonstration on how continuum…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We present a model of N-component hard-core bosons on a lattice. The limit N to infinity can be solved exactly. A saddle point approximation leads to a 1/N expansion and allows the calculation of physical quantities like the density of the…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
We present a new approach for the mechanically consistent modelling and simulation of fluid-structure interactions with contact. The fundamental idea consists of combining a relaxed contact formulation with the modelling of seepage through…
A lattice model with soft repulsion followed by attraction is developed for a monolayer of hybrid core-shell particles self-assembling at an interface. The model is solved exactly in one dimension. One, two or three periodic structures and…
The observation recently of 12-fold quasicrystals in polymers, nanoparticle mixture and 12-fold and 18-fold quasicrystals in colloidal solutions are important events for the study of quasicrystals. To describe the mechanical behaviour we…
In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 oC, this IMC exists in a hexagonal closed packed (HCP) crystalline structure.…
Resonant (elastic) soft x-ray scattering (RSXS) offers a unique element, site, and valence specific probe to study spatial modulations of charge, spin, and orbital degrees of freedom in solids on the nanoscopic length scale. It cannot only…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…