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Creators/Authors contains: "Fichthorn, Kristen A."

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  1. ; ; ( , The Journal of Chemical Physics)
    Crystals with penta-twinned structures can be produced from diverse fcc metals, but the mechanisms that control the final product shapes are still not well understood. By using the theory of absorbing Markov chains to account for the growth of penta-twinned decahedral seeds via atom deposition and surface diffusion, we predicted the formation of various types of products: decahedra, nanorods, and nanowires. We showed that the type of product depends on the morphology of the seed and that small differences between various seed morphologies can lead to significantly different products. For the case of uncapped decahedra seeds, we compared predictions from our model to nanowire morphologies obtained in two different experiments and obtained favorable agreement. Possible extensions of our model are indicated. 
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    Free, publicly-accessible full text available April 28, 2024
  2. ; ( , The Journal of Chemical Physics)
    Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations. 
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  3. ; ; ; ; ; ; ; ; ( , Journal of the American Chemical Society)
  4. ; ; ( , ACS Nano)
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  5. ; ; ; ; ; ; ( , Chemistry of Materials)
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  7. ; ; ; ; ( , Journal of the American Chemical Society)
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  8. ; ( , Journal of Vacuum Science & Technology A)
  9. ; ; ( , The Journal of Chemical Physics)
  10. ; ( , The Journal of Chemical Physics)