Related papers: Predictive Crystal Plasticity Modeling of Single C…
The crystal plasticity finite element method (CPFEM) is a widely used technique for resolving macroscopic stress and strain onto the physically relevant length scales of grains and slip systems in ductile crystalline materials like…
A Crystal Plasticity Finite Element (CPFE) framework is proposed for modeling the non-Schmid yield behavior of L12 type Ni3Al crystals and Ni-based superalloys. This framework relies on the estimation of the non-Schmid model parameters…
Creep-fatigue interaction in single-crystal nickel superalloys is difficult to predict because the response depends on the combined effects of loading parameters, hold time, temperature, and the underlying deformation mechanisms. This is…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
The crystal plasticity finite element method (CPFEM) is used to investigate the coupling between the cylindrical void growth or collapse and grain refinement in face-centered cubic (FCC) single crystals. A 2D plane strain model with one…
In this paper, we propose an implicit staggered algorithm for crystal plasticity finite element method (CPFEM) which makes use of dynamic relaxation at the constitutive integration level. An uncoupled version of the constitutive system…
The behavior of the resistivity of Ce-based heavy fermion systems is studied using a 1/$N$-expansion method a la Nagoya, where $N$ is the spin-orbital degeneracy of f-electrons. The 1/$N$-expansion is performed in terms of the auxiliary…
Predicting the dramatic changes in material properties caused by irradiation damage is key for the design of future nuclear fission and fusion reactors. Self-ion implantation is an attractive tool for mimicking the effects of neutron…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Combined high-energy X-ray diffraction microscopy (HEDM) and crystal plasticity finite element (CPFE) modeling studies have emerged as a preferred paradigm to shed insight into the evolution of elasticity and plasticity at the intragrain…
Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with strain. Considering the elastic anisotropy of FCC metals,…
The nonequilibrium dynamics of diffusion-mediated plasticity and creep in materials subjected to constant load at high homologous temperatures is studied atomistically using Phase Field Crystal (PFC) methods. Creep stress and grain size…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
Predicting the failure and plasticity of solids remains a longstanding challenge, with broad implications for materials design and functional reliability. Disordered solids like metallic glasses can fail either abruptly or gradually without…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
We present a novel approach to determine the constitutive properties of metals under large plastic strains and strain rates that otherwise are difficult to access using conventional materials testing methods. The approach exploits…
Understanding the mechanical properties of metals at extreme conditions is essential for the advancement of miniaturized technologies. As dimensions decrease, materials will experience higher strain rates at the same applied velocities.…