Related papers: Predictive Crystal Plasticity Modeling of Single C…
Hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles was investigated using electrochemical permeation (EP) and thermal desorption spectroscopy (TDS). The trapping parameters for the test materials were evaluated…
Voids can limit the life of engineering components. This motivates us to understand local plasticity around voids in a nickel base superalloy combining experiments and simulations. Single crystal samples were deformed in tension with…
A single-crystal gradient plasticity model is presented that includes a power-law type defect energy depending on the gradient of an equivalent plastic strain. Numerical regularization for the case of vanishing gradients is employed in the…
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Voids can be observed at various scales in ductile materials, frequently of sizes lower than the grain size, leading to porous single crystals materials. Two local deformation modes of porous ductile (single crystals) materials have been…
A recently proposed node-based uniform strain virtual element method (NVEM) is here extended to small strain elastoplastic solids. In the proposed method, the strain is averaged at the nodes from the strain of surrounding linearly precise…
A data driven finite element method (DDFEM) that accounts for more than two material state variables has been presented in this work. DDFEM framework is motivated from (1,2) and can account for multiple state variables, viz. stresses,…
We present a first implementation of the Dendritic Needle Network (DNN) model for dendritic crystal growth in three dimensions including convective transport in the melt. The numerical solving of the Navier-Stokes equations is performed…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
The present report describes a big data numerical study of crystal plasticity finite element (CPFE) modelling using static and grain-based meshing to investigate the dependence of the results on the discretization approach. Static mesh…
We report a new approach to achieve growth of highly crystalline nickel nanoparticles over an extended range of sizes (up to 100 nm in diameter) and time scales (up to several hours) by diffusional transport of constituent atoms. The…
We investigate the dependence of the hardness of materials on their elastic stiffness. This is possible by constructing a series of model potentials of the Morse type; starting on modelling natural Cu, the model potential exhibit an…
The prediction of Debye-Scherrer diffraction patterns from strained samples is typically conducted in the small strain limit. Although valid for small deviations from the hydrostat (such as the conditions of finite strength typically…
The plastic flow of a polycrystal is analyzed assuming grains as fine that the rate limiting process is grain boundary sliding, and grains readily accommodate their shapes by slip to preserve spatial continuity. It is shown that thinking of…
A finite-deformation framework for gradient crystal plasticity is developed within a thermodynamically consistent setting grounded in Gurtin's power-conjugate formulation. The model introduces a flow rule that accounts explicitly for both…
Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…