Related papers: Predictive Crystal Plasticity Modeling of Single C…
We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
Magnetically pure spinel compound ${\rm LiV_2O_4}$ is a rare $d$-electron heavy fermion. Measurements on single crystals are needed to clarify the mechanism for the heavy fermion behavior in the pure material. In addition, it is known that…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
The mechanical response of almost pure single-crystal micro-pillars under compression exhibits a highly localized behavior that can endanger the structural stability of a sample. Recent experiments revealed that the mechanical response of a…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
A yield surface of a material is a set of critical stress conditions beyond which macroscopic plastic deformation begins. For crystalline solids, plastic deformation occurs through the motion of dislocations, which can be captured by…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
This work integrates in-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in high carbon bearing steels. The presence of a kinematically metastable retained…
Experiments and simulations show that when an initially defect free rigid crystal is subjected to deformation at a constant rate, irreversible plastic flow commences at the so-called {\em yield point}. The yield point is a weak function of…
A new crystal growth technique for single-crystals of REFeAsO (RE = La, Ce, Pr, Nd, Sm, Gd, and Tb) using NaI/KI as flux is presented. Crystals with a size up to 300 $\mu$m were isolated for single-crystal X-ray diffraction measurements.…
We present a mathematical description of amorphous solid deformation and plasticity by extending the concept of instantaneous normal modes (INMs) to deformed systems, which allows us to retain the effect of strain on the vibrational density…
We construct a new hydrodynamic framework describing plastic deformations in electronic crystals. The framework accounts for pinning, phase, and momentum relaxation effects due to translational disorder, diffusion due to the presence of…
The finite element method (FEM) is used to study the influence of porosity and pore shape on the elastic properties of model porous ceramics. The Young's modulus of each model was found to be practically independent of the solid Poisson's…
We develop continuum theory of self-assembly and pattern formation in metallic microparticles immersed in a poorly conducting liquid in DC electric field. The theory is formulated in terms of two conservation laws for the densities of…
A general model is formulated for elasto-plastic materials undergoing linear kinematic hardening to describe microstructure evolution associated with phase transformations. Using infinitesimal strain theory, the model is based on…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…