Projects

• Computational Studies of Nanoscale Materials

  We use advanced computational methods to predict structure-property relationships for nanoscale materials, enabling the identification and design of promising materials for new technologies.

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• Materials for Energy Storage and Conversion

  We use fast, scalable computational methods to identify and design new materials for energy storage and conversion.

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• Materials Informatics

  We generate and analyze large amounts of material data to accelerate the discovery and design of new materials.

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• Metallic Glasses on the Atomic Scale

  The objective of our project is to investigate the structure of metallic glasses via atomistic simulation and experimental characterization.

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  • 2

• Phase-Change Alloy for Memory Applications

  Phase-change alloys are a class of important materials for data-storage applications. Despite the strong technological interest, many fundamental properties of these materials remain poorly understood.

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• Extended Time Scale Simulation Studies of Nanoscale Friction

  We are developing techniques that aim to extend the time scales accessible with simulation. These novel simulation methods will also be extended to inherently non-equilibrium simulations. We anticipate that such long-time non-equilibrium simulations will be useful for testing theories of friction against simulations in which a single-asperity contact is realistically modeled, something that has not yet been realized.

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• Formation Reactions Under Extreme Heating Rates in Nanostructured Multilayer Foils

  Metallic multilayer foils provide an ideal model system for studying the kinetics of exothermic phase transitions under conditions of rapid thermal and mechanical loading.

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• Integrating Computation into the Materials Science and Engineering Core

  The purpose of this curricular innovation is to inculcate students with a basic facility with simulation and modeling of materials. We will evaluate the extent to which this revision improves the assimilation of core MSE concepts and the students’ lifelong learning goals.

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• Mechanical Properties of Polymer Materials Using Continuum Mechanics and Molecular Dynamics

  We are using molecular dynamics simulations to investigate the influence of block architectures on mechanical properties and molecular chain movement.

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• Meta-Codes for Computational Kinetics

  Computational tools are required for predicting the way nanostructured materials evolve over time, allowing researchers to integrate knowledge obtained from the smallest scales on which electrons control atomic interactions, to the largest scales on which elastic interactions drive features to form or dissolve over time.

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