Current Research Topics

[2D Layered Hetrostructures Thumbnail] 2D Layered Hetrostructures: This project concerns the study of van der Waals bonded, layered heterostructures, using novel strongly linked multiscale computational methods, and guided by concurrent experiments that will both inspire the theory and benefit from its predictions.
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[Cascading Cauchy-Born Thumbnail] Cascading Cauchy-Born Finite Elements: A finite element method based on the quasicontinuum method in its local (continuum) limit is applied to materials with a multilattice crystal structure. A "Cascading Cauchy-Born" kinematics based on a phonon stability approach enables phase transformations that require an extension in the periodicity of the crystal unit cell.
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[Equilibrium Map Thumbnail] Equilibrium Maps: An innovative computational methodology for mapping out the evolving equilibrium states available to a nanoscale system subjected to an increasing load, and predicting its response at an arbitrary loading rate using time-dependent Kinetic Monte Carlo.
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[Hyper-QC Thumbnail] Hyper-QC – An accelerated finite-temperature quasicontinuum method using hyperdynamics: The spatial finite-temperature quasicontinuum (hot-QC) method is combined with hyperdynamics, a method for accelerating time in molecular dynamics, to create a new method that can span multiple length and time scales.
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[KIM Thumbnail] Knowledgebase of Interatomic Models (KIM): KIM is an international effort to develop standards for molecular simulations. This includes (1) long-term archival storage of interatomic models; (2) development of an application programming interface (API) enabling interatomic models to work seamlessly with KIM-compliant simulation codes; (3) development of measures for interatomic model transferability.
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[MEMS Reliability Thumbnail] MEMS Reliability: The goal of this research is to develop a novel multi-scale probabilistic model for the failure of brittle MEMS structures under static loading. The model is based on a nonlocal finite weakest link model for which the statistical parameters will be evaluated by fine-scale stochastic quasicontinuum simulations that capture the probabilistic failure of the damage zone.
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[Non-Fourier Heat Transfer Thumbnail] Nanoscale Heat Transfer: We study various aspects of heat transfer in nanoscale systems including non-Fourier heat transfer in which heat flux is not proportional to the temperature gradient as assumed by Fourier's law.
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[QC3D Thumbnail] QC3D – High-performance 3D Quasicontinuum: The quasicontinuum (QC) method is a multiscale method that makes it possible to simulate large-scale problems using a continuum model while including atomistic resolution where important atomic-scale processes are occurring. Current efforts are focused at developing a high-performance parallel implementation of QC for three-dimensional systems.
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[Atomistic Stress Thumbnail] Atomistic Definitions of Stress: This project deals with the definition of stress in atomistic simulations. We show that all definitions currently in use can be derived from a single unified framework based on nonequilibrium statistical mechanics. However, many interesting questions remain regarding the uniqueness of the atomistic stress tensor.
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