Atom-to-Continuum Analysis of the Elastic Response of Shocked Aluminum Single Crystals
Abstract not provided.
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Jump to search filtersAtomistic potentials for palladium-silver hydrides
Modelling and Simulation in Materials Science and Engineering
New embedded-atom method potentials for the ternary palladium-silver- hydrogen system are developed by extending a previously developed palladium-hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties associated with solid solution alloys of palladium-silver. Stable hydrides are produced with properties that smoothly transition across the compositions. Additions of silver to palladium are predicted to alter the properties of the hydrides by decreasing the miscibility gap and increasing the likelihood of hydrogen atoms occupying tetrahedral interstitial sites over octahedral interstitial sites. © 2013 IOP Publishing Ltd.
The application of an atomistic J-integral to a ductile crack
Journal of Physics Condensed Matter
In this work we apply a Lagrangian kernel-based estimator of continuum fields to atomic data to estimate the J-integral for the emission dislocations from a crack tip. Face-centered cubic (fcc) gold and body-centered cubic (bcc) iron modeled with embedded atom method (EAM) potentials are used as example systems. The results of a single crack with a K-loading compare well to an analytical solution from anisotropic linear elastic fracture mechanics. We also discovered that in the post-emission of dislocations from the crack tip there is a loop size-dependent contribution to the J-integral. For a system with a finite width crack loaded in simple tension, the finite size effects for the systems that were feasible to compute prevented precise agreement with theory. However, our results indicate that there is a trend towards convergence. © 2013 IOP Publishing Ltd.
Molecular dynamics study of deformation and fracture in a tantalum nano-crystalline thin film
Acta Materialia
Abstract not provided.
Polar Solvent Effects on Electric Double Layers in Nanochannels
Journal of Chemical Theory and Computation
Abstract not provided.
Fracture Mechanics at the Nanoscale: An Atomistic J-Integral Based on Estimates of Continuum Fields
Abstract not provided.
Electric Potential Modeling for Atomistic Simulations of Electrochemical Interfaces
Abstract not provided.
Hydrogen Science & Engineering
Abstract not provided.
Molecular dynamics study of strain rate sensitivity of deformation mechanisms in nanocrystalline bcc tantalum
Abstract not provided.
Understanding {112} Slip in Tantalum
Abstract not provided.
A Single Crystal Yield Model For BCC Metals Based on Atomic Simulations
Abstract not provided.
Slip Planes in BCC Tantalum: Towards Resolving the Discrepancy Between Modeling and Experiments
Abstract not provided.
Dislocation Behavior in Cd1-xZnxTe Crystals
Abstract not provided.
Atomistic potentials for palladium-silver hydrides
Abstract not provided.
Slip Planes in BCC Tantalum: Towards Resolving the Discrepancy Between Modeling and Experiments
Abstract not provided.
Slip Planes in BCC Tantalum: Towards Resolving the Discrepancy Between Modeling and Experiments
Abstract not provided.
Understanding %7B112%7D slip in tantalum
Proposed for publication in Physical Review B.
Abstract not provided.
PPM Task 1 Direction
Abstract not provided.
The Impact of a New Bond Order Potential Modeling Approach on Optoelectronic Materials and Devices
Abstract not provided.
Atomistic Potentials for Palladium-Silver Hydrides
Proposed for publication in Physical Review B.
Abstract not provided.
Atom-to-Continuum Analysis of Plastic Deformation of Nanocrystalline Tantalum Thin Films
Abstract not provided.
PPM: Nanoscale Origins of Plasticity in Ta
Abstract not provided.
Exploring interfacial-mediated plasticity and the deformation mechanisms in nanocrystalline materials
Abstract not provided.
Atom-to-Continuum Analysis of Plastic Deformation in Tantalum Thin Films
Abstract not provided.
Deformation of Ta: From slow to fast
Abstract not provided.
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