相关论文: Li-diffusion accelerates grain growth in intercala…

Motivated by the phenomenology of transport through the Golgi apparatus of cells, we study a multi-species model with boundary injection of one species of particle, interconversion between the different species of particle, and driven…

Grain growth in polycrystals typically stagnates at long times. We identify disconnection climb, limited by vacancy diffusion, as a fundamental microscopic mechanism underlying this behavior. Using a phase-field crystal framework extended…

Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…

Dendrite growth is a long-standing challenge that has limited the applications of rechargeable lithium metal electrodes. Here, we developed a grand potential based nonlinear phase-field model to study the electrodeposition of lithium as…

An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…

For accurately obtaining the relationship between the carrier mobility and the applied electric field, a new multi-layer sample has been designed. Polyvinyl fluoride (PVF) films were hot pressed on both sides of linear low density…

The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…

To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…

Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…

Microstructure and crystallography of {\delta} phase hydrides in as-received fine grain and 'blocky' alpha large grain Zircaloy-4 (average grain size ~11 {\mu}m and >200 {\mu}m, respectively) were examined using electron backscatter…

Employing the lattice gas model, combined with the linear elasticity theory, a correlation between the equilibrium and transport properties of intercalated species is investigated. It is shown that the major features of the intercalation…

We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…

Soft metals like lithium and sodium play a critical role in battery technology owing to their high energy density. Texture formation by grain selection growth of soft metals during electrochemical processes is a crucial factor affecting…

LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…

Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…

Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…

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…

This study examines the effect that dipole-dipole charge interactions between fractal aggregates have on the growth of dust grains. Aggregates in a plasma or radiative environment will have charge distributed over their extended surface,…

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…

57Fe-Mossbauer spectra of superconducting beta-FeSe, the Li/NH3 intercalate product and a subsequent sample of this intercalate treated with moist He gas have been measured in temperature range 4.7 - 290 K. A correlation is established…