相关论文: Modeling Selective Intergranular Oxidation of Bina…
The recrystallized grain size and texture in alloys can be controlled via the microchemistry state during thermomechanical processing. The influence of concurrent precipitation on recovery and recrystallization is here analyzed by directly…
We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…
Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950 {\deg}C. Annealing drove Zr segregation to the grain boundaries, which led to the…
Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…
Recent experiments have shown that chemical ordering in NiCr alloys can significantly accelerate corrosion in molten salt environments. However, the underlying mechanisms remain poorly understood. Using reactive molecular dynamics and…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
We investigate linear and nonlinear transverse planar transport phenomena (viz. linear and nonlinear Hall and Nernst coefficients) induced by chiral anomaly in three-dimensional spin-orbit coupled metallic systems. Unlike Weyl semimetals,…
Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation…
Grain boundary sliding is typically associated with high temperature deformation in engineering alloys. Here, we examine grain boundary sliding at room temperature in oxygen-free high-conductivity copper under quasi-static tensile testing.…
Twinning induced plasticity (TWIP) steels are high strength metallic materials with potential for structural components in e.g. automotive applications. However, they are prone to hydrogen embrittlement (HE) and galvanic corrosion. We…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
We investigate transport in a granular metallic system at large tunneling conductance between the grains, $g_T\gg 1$. We show that at low temperatures, $T\leq g_T\delta $, where $\delta$ is the single mean energy level spacing in a grain,…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by a combined radiotracer--interdiffusion experiment applied to a pseudo-binary Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ /…
A series of Co_xCu_{100-x} (x = 0, 40...75, 100) layers with thicknesses in-between 13 nm and 55 nm were prepared on silicon substrates using cross-beam pulsed laser deposition. Wide-angle X-ray diffraction (WAXRD), transmission electron…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
Understanding of clouds is instrumental in interpreting current and future spectroscopic observations of exoplanets. Modelling clouds consistently is complex, since it involves many facets of chemistry, nucleation theory, condensation…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
The serration of grain boundaries in Inconel 600 caused by heat treatment is studied systematically. A new method based on Fourier transforms is used to analyse the multiple wave-like character of the serrated grain boundaries. A new metric…