Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 3 of 3 for “"Gaussian approximation potential"”.
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Global Structure Search of Nickel Clusters Using Basin Hopping and Gaussian Approximation Potential
… remains challenging due to the complex potential energy landscape associated with metallic bonding. Accurately predicting the configurations of Ni clusters is essential for understanding their fundamental properties and advancing the development of various nanoscale applications. This …
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Investigation of the mechanical properties and phase stability of Ti-transition metal alloys using first-principle calculations
… calculations with an optimized Ti-Mo Gaussian Approximation Potential (GAP) specifically designed for use with flexible boundary conditions. We illustrate our algorithm to determine the sizes of LGF buffer and relaxation buffer in dislocation geometry using our Ti-Mo GAP model. We also …
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Simulations of silicon-graphene anodes using machine-learning-based interatomic potentials
… into silicon anodes has emerged as a potential solution to these challenges, but a complete simulation of the silicon-carbon systems with a full lithiation-delithiation cycle remains unexplored. This research approaches the aim by developing a Machine Learning Interatomic Potential …