Related papers: Predictive Crystal Plasticity Modeling of Single C…
Fracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here…
The association of scanning transmission electron microscopy (STEM) and the detection of a diffraction pattern at each probe position (so-called 4D-STEM) represents one of the most promising approaches to analyze structural properties of…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
The evolution of deformation from plasticity to localization to damage is investigated in ferritic-pearlitic steel through nanometer-resolution microstructure-correlated SEM-DIC (u-DIC) strain mapping, enabled through highly accurate…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
In this work, the finite elements method (FEM) is used to analyse the growth of fretting cracks. FEM can be favourably used to extract the stress intensity factors in mixed mode, a typical situation for cracks growing in the vicinity of a…
In this study, we use discrete dislocation dynamics (DDD) simulation to investigate the effect of heterogeneous dislocation density on the transition between quasi-elastic deformation and plastic flow in face-centered cubic single crystals.…
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…
A novel FFT-based phase-field fracture framework for modelling fatigue crack initiation and propagation at the microscale is presented. A damage driving force is defined based on the stored energy and dislocation density, relating…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…
Magneto-transport measurements of Pr$_4$Ni$_3$O$_{10}$ single crystals performed under externally applied pressures up to 73 GPa in diamond anvil cells with either KBr or Nujol oil as pressure media yield signatures of superconductivity…
We present a dislocation density-based strain hardening model for single crystal copper through a systematic coarse-graining analysis of more than 200 discrete dislocation dynamics (DDD) simulations of plastic deformation under uniaxial…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We report on the crystal and magnetic structures, magnetic, and transport properties of SrMnSb$_2$ single crystals grown by the self-flux method. Magnetic susceptibility measurements reveal an antiferromagnetic (AFM) transition at $T_{\rm…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…