相关论文: Li-diffusion accelerates grain growth in intercala…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Zirconium alloys are widely used in nuclear reactors as fuel cladding materials. Fuel cladding is used to contain the nuclear fuel and cladding tubes are typically sealed using welds. Welding of zirconium alloys can result in changes in the…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…
Computational modeling is vital for the fundamental understanding of processes in Li-ion batteries. However, capturing nanoscopic to mesoscopic phase thermodynamics and kinetics in the solid electrode particles embedded in realistic…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
In this paper, a novel electrochemical model for LiFePO$_4$ battery cells that accounts for the positive particle lithium intercalation and deintercalation dynamics is proposed. Starting from the enhanced single particle model, mass…
The temporal interface microstructure and diffusion in the diffusion couples with the mutual interactions of temperature gradient, concentration difference and initial aging time of the alloys were studied by phase-field simulation, the…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
Intercellular exchange networks are essential for the adaptive capabilities of populations of cells. While diffusional exchanges have traditionally been difficult to map, recent advances in nanotechnology enable precise probing of exchange…
The rate of curvature-driven grain growth in polycrystalline materials is well-known to be limited by interface dissipation. We show analytically and by simulations that, for systems forming modulated phases or non-equilibrium patterns with…
Nonlinear responses in crystalline solids are attracting a great deal of attention because of exciting phenomena, such as the bulk photovoltaic effect in noncentrosymmetric crystals and the third harmonic generation related to Higgs modes…
Grain growth is a ubiquitous and fundamental phenomenon observed in the cellular structures with the grain assembly separated by a network of grain boundaries, including metals and ceramics. However, the underlying mechanism of grain growth…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
A simple micromechanical model of polycrystalline materials is proposed, which enables us to swiftly produce grain-boundary-stress distributions induced by the uniform external loading (in the elastic strain regime). Such statistical…
The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries…
We report the observation in the direct space of the transport of a few thousand charges submitted to a tunable electric field along the surface of a silicon oxide layer. Charges are both deposited and observed using the same Electrostatic…
The jets of compact accreting objects are composed of electrons and a mixture of positrons and ions. These outflows impinge on the interstellar or intergalactic medium and both plasmas interact via collisionless processes. Filamentation…
In this work, we integrate different computational tools based on multi-phase-field simulations to account for the evolution of morphologies and crystallographic defects of Cu/Sn/Cu sandwich interconnect structures that are widely used in…
The effect of grain size on the flow stress of FCC polycrystals is analyzed by means of a multiscale strategy based on computational homogenization of the polycrystal aggregate. The mechanical behavior of each crystal is given by a…