相关论文: Li-diffusion accelerates grain growth in intercala…
Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature within an hour for various materials. However, no existing theory explains this phenomenon since nanocrystals do not grow at room…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
We consider the acceleration of very small dust grains including Polycyclic Aromatic Hydrocarbons (PAHs) arising from the electrostatic interactions of dust grains that have charge fluctuations in time due to charging events. We simulate…
The discharge of elongated particles from a silo with rotating bottom is investigated numerically. The introduction of a slight transverse shear reduces the flow rate $Q$ by up to 70% compared to stationary bottom, but the flow rate shows a…
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
Complex concentrated alloys with intrinsic chemical heterogeneity are promising candidates for nuclear applications, where local chemical order can strongly influence defect evolution under irradiation. Grain boundaries also contribute to…
We develop a continuum phase-field model for the simulation of diffusion limited solid-solid phase transformations during lithium insertion in LiFePO4-nano-particles. The solid-solid phase boundary between the LiFePO4 (LFP)-phase and the…
Untangling the relationship between reactions, mass transfer, and temperature within lithium-ion batteries enables control approaches that mitigate thermal hot spots and slow degradation. Here, we develop an efficient physics-based…
On the basis of a previous theoretical approach to the plastic flow of highly refined materials, a physical explanation for diffusion bonding is essayed, which yields closed--form equations relating the bonding progress with time,…
We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element…
Using a recently-proposed mathematical model for intercalation dynamics in phase-separating materials [Singh, Ceder, Bazant, Electrochimica Acta 53, 7599 (2008)], we show that the spinodal and miscibility gaps generally shrink as the host…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
The structure and evolution of aggregate grains formed within a plasma environment are dependent upon the charge acquired by the micron-sized dust grains during the coagulation process. The manner in which the charge is arranged on…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
The superconductivity and intercalation statein the lithium-and hexamethylenediamine (HMDA)-intercalated superconductor Li$_x$(C$_6$H$_{16}$N$_2$)$_y$Fe$_{2-z}$Se$_2$ have been investigated from powder x-ray diffraction, thermogravimetric…
The effect of grain size on the flow strength of FCC polycrystals was analyzed by means of computational homogenization. The mechanical behavior of each grain was dictated by a dislocation-based crystal plasticity model in the context of…