相关论文: Machine-learned atomistic simulations reveal the b…
This study clarifies the hydrogen embrittlement (HE) behavior in a 1.5 GPa ferrite-martensite dual-phase (DP) steel. Hydrogen pre-charging (3.8 mass ppm diffusible hydrogen), followed by slow strain tensile testing (10-4 s-1), resulted in a…
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip deformation mechanisms under mode-I loading based on…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Slow strain rates tests (SSRT) were conducted on hydrogen-containing specimens of PH13-8Mo maraging stainless steel. Hydrogen-assisted subcritical quasi-cleavage cracking was shown to take place during SSRT, thus accelerating material…
We present a phase field modeling framework for hydrogen assisted cracking. The model builds upon a coupled mechanical and hydrogen diffusion response, driven by chemical potential gradients, and a hydrogen-dependent fracture energy…
Griffith's energetic criterion, or `energy balance', has for a century formed the basis for fracture mechanics; the energy flowing into a crack front is precisely balanced by the dissipation (fracture energy) at the front. If the crack…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
We study the behavior of atomistic models in general dimensions under uniaxial tension and investigate the system for critical fracture loads. We rigorously prove that in the discrete-to-continuum limit the minimal energy satisfies a…
Hydrogen embrittlement (HE) affects all major high-strength structural materials and as such is a major impediment to lightweighting e.g. vehicles and help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series aluminium…
We present a gradient-based theoretical framework for predicting hydrogen assisted fracture in elastic-plastic solids. The novelty of the model lies in the combination of: (i) stress-assisted diffusion of solute species, (ii) strain…
A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
Hydrogen enhanced cracking is one of the many failure mechanisms in metals depending on the corrosive environment. In the presented work, a multiscale constitutive model has been presented for hydrogen enhanced intergranular cracking in…
Grain boundaries (GBs) play a fundamental role in the strengthening mechanism of crystalline structures by acting as an impediment to dislocation motion. However, the presence of an aggressive environment such as hydrogen increases the…
We present a novel Monte Carlo simulation of protein folding, in which all heavy atoms are represented as interacting hard spheres. This model includes all degrees of freedom relevant to folding - all sidechain and backbone torsions - and…
Environmentally assisted cracking phenomena are widespread across the transport, defence, energy and construction sectors. However, predicting environmentally assisted fractures is a highly cross-disciplinary endeavour that requires…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
We present a new mechanistic, phase field-based formulation for predicting hydrogen embrittlement. The multi-physics model developed incorporates, for the first time, a Taylor-based dislocation model to resolve the mechanics of crack tip…