相关论文: Li-diffusion accelerates grain growth in intercala…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming a solid solution with body centered cubic Li enhances the…
Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
We present a multiscale theoretical framework to investigate the interplay between diffusion and finite lattice deformation in phase transformation materials. In this framework, we use the Cauchy-Born Rule and the Principle of Virtual Power…
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…
We investigate the fracture of Li-ion battery cathodic particles using a thermodynamically consistent phase-field approach that can describe arbitrarily complex crack paths and captures the full coupling between Li-ion diffusion, stress,…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
We formulate a continuum electro-chemo-mechanical gradient theory which couples electrochemical reactions with mechanical deformation and damage in solids. The framework models species transport across the host due to diffusion/migration…
We present a mechanistic theory for predicting void evolution in the Li metal electrode during the charge and discharge of all-solid-state battery cells. A phase field formulation is developed to model vacancy annihilation and nucleation,…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
Interface migration in microstructures is mediated by the motion of line defects with step and dislocation character, i.e., disconnections. We propose a continuum model for arbitrarily-curved grain boundaries or heterophase interfaces…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
High energy x-ray diffraction microscopy was used to image the microstructure of $\alpha$-Fe before and after a 600 $^\circ$C anneal. These data were used to determine the areas, curvatures, energies, and velocities of approximately 40,000…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…
Continued growth of the solid electrolyte interphase (SEI) is the major reason for capacity fade in modern lithium-ion batteries. This growth is made possible by a yet unidentified transport mechanism that limits the passivating ability of…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Graphite fluoride (CFx) cathodes coupled with lithium anodes yield one of the highest theoretical energy densities (>860 Wh/g) among primary batteries. In practice, the observed discharge voltage (~2.5 V) is significantly lower than…