Interplay of phase boundary anisotropy and electro-autocatalytic surface reactions on the lithium intercalation dynamics in LiX_XFePO4_4 platelet-like nanoparticles

Experiments on single crystal Li$_X$FePO$_4$ (LFP) nanoparticles indicate rich nonequilibrium phase behavior, such as suppression of phase separation at high lithiation rates, striped patterns of coherent phase boundaries, nucleation by binarysolid surface wetting and intercalation waves. These observations have been successfully predicted (prior to the experiments) by 1D depth-averaged phase-field models, which neglect any subsurface phase separation. In this paper, using an electro-chemo-mechanical phase-field model, we investigate the coherent non-equilibrium subsurface phase morphologies that develop in the $ab$- plane of platelet-like single-crystal platelet-like Li$_X$FePO$_4$ nanoparticles. Finite element simulations are performed for 2D plane-stress conditions in the $ab$- plane, and validated by 3D simulations, showing similar results. We show that the anisotropy of the interfacial tension tensor, coupled with electroautocatalytic surface intercalation reactions, plays a crucial role in determining the subsurface phase morphology. With isotropic interfacial tension, subsurface phase separation is observed, independent of the reaction kinetics, but for strong anisotropy, phase separation is controlled by surface reactions, as assumed in 1D models. Moreover, the driven intercalation reaction suppresses phase separation during lithiation, while enhancing it during delithiation, by electro-autocatalysis, in quantitative agreement with {\it in operando} imaging experiments in single-crystalline nanoparticles, given measured reaction rate constants

A new displacement-based approach to calculate stress intensity factors with the boundary element method

The analysis of cracked brittle mechanical components considering linear elastic fracture mechanics is usually reduced to the evaluation of stress intensity factors (SIFs). The SIF calculation can be carried out experimentally, theoretically or numerically. Each methodology has its own advantages but the use of numerical methods has be-come very popular. Several schemes for numerical SIF calculations have been developed, the J-integral method being one of the most widely used because of its energy-like formulation. Additionally, some variations of the J-integral method, such as displacement-based methods, are also becoming popular due to their simplicity. In this work, a simple displacement-based scheme is proposed to calculate SIFs, and its performance is compared with contour integrals. These schemes are all implemented with the Boundary Element Method (BEM) in order to exploit its advantages in crack growth modelling. Some simple examples are solved with the BEM and the calculated SIF values are compared against available solutions, showing good agreement between the different schemes

A Unified Adaptive Cartesian Grid Method for Solid-Multiphase Fluid Dynamics with Moving Boundaries

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/76397/1/AIAA-2007-4576-676.pd

Comparison of five methods of computing the Dirichlet-Neumann operator for the water wave problem

We compare the effectiveness of solving Dirichlet-Neumann problems via the Craig-Sulem (CS) expansion, the Ablowitz-Fokas-Musslimani (AFM) implicit formulation, the dual AFM formulation (AFM*), a boundary integral collocation method (BIM), and the transformed field expansion (TFE) method. The first three methods involve highly ill-conditioned intermediate calculations that we show can be overcome using multiple-precision arithmetic. The latter two methods avoid catastrophic cancellation of digits in intermediate results, and are much better suited to numerical computation. For the Craig-Sulem expansion, we explore the cancellation of terms at each order (up to 150th) for three types of wave profiles, namely band-limited, real-analytic, or smooth. For the AFM and AFM* methods, we present an example in which representing the Dirichlet or Neumann data as a series using the AFM basis functions is impossible, causing the methods to fail. The example involves band-limited wave profiles of arbitrarily small amplitude, with analytic Dirichlet data. We then show how to regularize the AFM and AFM* methods by over-sampling the basis functions and using the singular value decomposition or QR-factorization to orthogonalize them. Two additional examples are used to compare all five methods in the context of water waves, namely a large-amplitude standing wave in deep water, and a pair of interacting traveling waves in finite depth.Comment: 31 pages, 18 figures. (change from version 1: corrected error in table on page 12