Related papers: Predictive Crystal Plasticity Modeling of Single C…
A systematic study on the different roles of the governing components of a well-defined finite-deformation gradient crystal-plasticity model proposed by (Gurtin, 2008b) is carried out, in order to visualize the capability of the model in…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
A computational method is developed for the study of mechanical response and fracture behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which lacks an effective mechanism for describing fast mechanical…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
Crystalline materials exhibit an hysteresis behaviour when deformed cyclically. The origins of this tension-compression asymmetry have been fully understood only recently as being caused by an asymmetry in the junction strength and a…
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…
Based on the atomistic studies presented in Part I we develop analytical yield criteria for single crystals that capture the effect of shear stresses other than the Schmid stress (non-glide stresses) on the shear stress needed for…
Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
Phase field crystal (PFC) theory, extensively used for modelling the structure of solids, can be derived from dynamical density functional theory (DDFT) via a sequence of approximations. Standard derivations neglect a term of form…
Micron-scale single crystalline materials deform plastically via large intermittent strain bursts that make the deformation process unpredictable. Here we investigate this stochastic phenomenon by analysing the plastic response of an…
The deformation behavior of single crystal and nanocrystalline nickel were studied using in situ micropillar compression experiments from quasi-static to high strain rates up to 10^3 s-1. Deformation occurred by dislocation slip activity in…
We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation…
We study the necking dynamics of a filament of complex fluid or soft solid in uniaxial tensile stretching at constant imposed Hencky strain rate $\dot\varepsilon$, by means of linear stability analysis and nonlinear (slender filament)…
Strain hardening is a key feature observed in many rocks deformed in the so-called ``semi-brittle'' regime, where both crystal plastic and brittle deformation mechanisms operate. Dislocation storage has long been recognised as a major…
As an extension to strain-gradient models of size-dependent plastic behaviour, this work proposes a model for a stress-gradient theory. The model is distinguished from earlier works on the topic by its being embedded in a thermodynamically…
We report experiments, modeling and numerical simulations of the self--assembly of particle patterns obtained from a nanometric metallic square grid. Initially, nickel filaments of rectangular cross section are patterned on a SiO$_2$ flat…
The evolution of metals micro/nano-structure upon severe plastic deformation (SPD) is still far to be theoretically explained, while experimental datasets are persistently growing. Major problem associated with understanding of SPD is a…
A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…