Related papers: Predictive Crystal Plasticity Modeling of Single C…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Stressed dislocation pattern formation in crystal plasticity at finite deformation is demonstrated for the first time. Size effects are also demonstrated within the same mathematical model. The model involves two extra material parameters…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
This paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain responses in multiple individual grains of a…
The resistance to failure through tearing is a crucial mechanical property for the application of different elastomers. In this work, graphene nanoplatelets (GNPs) were introduced into a fluoroelastomer (FKM) matrix with the aim of…
Experiments and simulations are used to study the kinetics of crystal growth in a mixture of magnetic and nonmagnetic particles suspended in ferrofluid. The growth process is quantified using both a bond order parameter and a mean domain…
Precipitates in Nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but could be studied using kinetic Monte Carlo (KMC). This requires reliable values for the barrier…
We aimed to use finite element method to simulate the unique behaviors of liquid crystal elastomer, such as semi-soft elasticity, stripe domain instabilities etc. We started from an energy functional with the 2D Bladon-Warner-Terentjev…
Sintering of printed porcelain filaments can be strongly affected by overhang geometry, thin features, and printing-induced anisotropy. These effects are particularly difficult to simulate because they require accurately capturing the…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Crystal property prediction is a crucial aspect of developing novel materials. However, there are two technical challenges to be addressed for speeding up the investigation of crystals. First, labeling crystal properties is intrinsically…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. {\alpha}/{\beta} titanium alloys are ductile in nature and are widely…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
We develop a formalism to describe the scattering of dark matter (DM) particles by electrons bound in crystals for a general form of the underlying DM-electron interaction. Such a description is relevant for direct-detection experiments of…
The purpose of continuum plasticity models is to efficiently predict the behavior of structures beyond their elastic limits. The purpose of multiscale materials science models, among them crystal plasticity models, is to understand the…
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…