Publications

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A phase field model is presented to capture the formation of a solid electrolyte interface (SEI) layer on the anode surface in lithium ion batteries. In this model, the formation of an SEI layer is treated as a phase transformation process where the electrolyte phase is transformed to the SEI phase due to electrochemical reactions at the SEI/electrolyte interface during SEI growth. Numerical results show that SEI growth exhibits a power-law scaling with respect to time and is limited by the diffusion of electrons across the SEI layer. It is found that during SEI growth, the gradients of both electric potential and concentrations of species are built inside of the SEI layer, and the charge separation at the SEI/electrolyte interface remains with decreasing charge density at the interfacial region. The effects of various factors such as initial conditions, electron diffusivity, SEI formation rate, applied current density and temperature on the SEI growth rate and the distribution of electric potential and concentrations of species are investigated. The capabilities of the present model and its extension are also discussed. © 2013 The Electrochemical Society.

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A phase field model is developed to investigate the formation of a solid electrolyte interface layer on the anode surface in lithium-ion batteries. Numerical results show that the growth of solid electrolyte interface exhibits power-law scaling with respect to time, and the growth rate depends on various factors such as temperature, diffusivity of electrons, and rates of electrochemical reactions. © 2012 Materials Research Society.

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Many of the most important and hardest-to-solve problems related to the synthesis, performance, and aging of materials involve diffusion through the material or along surfaces and interfaces. These diffusion processes are driven by motions at the atomic scale, but traditional atomistic simulation methods such as molecular dynamics are limited to very short timescales on the order of the atomic vibration period (less than a picosecond), while macroscale diffusion takes place over timescales many orders of magnitude larger. We have completed an LDRD project with the goal of developing and implementing new simulation tools to overcome this timescale problem. In particular, we have focused on two main classes of methods: accelerated molecular dynamics methods that seek to extend the timescale attainable in atomistic simulations, and so-called 'equation-free' methods that combine a fine scale atomistic description of a system with a slower, coarse scale description in order to project the system forward over long times.

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The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.

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This report is a collection of documents written as part of the Laboratory Directed Research and Development (LDRD) project A Mathematical Framework for Multiscale Science and Engineering: The Variational Multiscale Method and Interscale Transfer Operators. We present developments in two categories of multiscale mathematics and analysis. The first, continuum-to-continuum (CtC) multiscale, includes problems that allow application of the same continuum model at all scales with the primary barrier to simulation being computing resources. The second, atomistic-to-continuum (AtC) multiscale, represents applications where detailed physics at the atomistic or molecular level must be simulated to resolve the small scales, but the effect on and coupling to the continuum level is frequently unclear.

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Verification and validation of software in the field of scientific computing is increasingly being recognized as a critical part of the software, algorithm, and model development cycle. Multi-mechanics coupling represents an important and challenging role in providing confidence in the integrated multi-mechanics codes. This paper presents an overview of the math models implemented within the Sandia National Laboratories Advanced Simulation and Computing SIERRA Mechanics code project that supports the engulfed object-in-a-fire scenario. This scenario is characterized by coupling turbulent fluid mechanics, combustion, soot generation and transport, participating media radiation (PMR), thermal conduction and in the case of propellant fires, reacting Lagrangian particles. Attaining an adequate state of code verification for such a complex engineering mechanics scenario represents a daunting challenge. A systematic approach is therefore required. Examples of single and multiple mechanics verification methodologies will be presented.

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This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled 'A Robust, Coupled Approach to Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.

Existing approaches in multiscale science and engineering have evolved from a range of ideas and solutions that are reflective of their original problem domains. As a result, research in multiscale science has followed widely diverse and disjoint paths, which presents a barrier to cross pollination of ideas and application of methods outside their application domains. The status of the research environment calls for an abstract mathematical framework that can provide a common language to formulate and analyze multiscale problems across a range of scientific and engineering disciplines. In such a framework, critical common issues arising in multiscale problems can be identified, explored and characterized in an abstract setting. This type of overarching approach would allow categorization and clarification of existing models and approximations in a landscape of seemingly disjoint, mutually exclusive and ad hoc methods. More importantly, such an approach can provide context for both the development of new techniques and their critical examination. As with any new mathematical framework, it is necessary to demonstrate its viability on problems of practical importance. At Sandia, lab-centric, prototype application problems in fluid mechanics, reacting flows, magnetohydrodynamics (MHD), shock hydrodynamics and materials science span an important subset of DOE Office of Science applications and form an ideal proving ground for new approaches in multiscale science.