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 9 of 9 for “"Random Structure Searching"”.
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Visualising Energy Landscapes Through Manifold Learning
… or landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces is essential, but the high dimensionality of the corresponding …
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Atomic structures and properties of oxide interfaces
… Here, this problem is tackled by ab initio random structure searching (AIRSS), or more broadly speaking, random structure searching (RSS). The initial work studies the interfaces in vertically aligned nanocomposites (VANs) that consist of CeO₂ pillars embedded in a SrTiO₃ matrix. Enhanced …
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Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene
… prediction of stable and metastable periodic structures under specified conditions using the ab initio random structure searching (AIRSS) method, which involves a large scale exploration of the Born-Oppenheimer energy surface, and secondly the use of a vibrational self-consistent field (VSCF) …
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Crystal structure prediction for rechargeable battery anodes
… presents results of high-throughput crystal structure prediction calculations to predict the compositional phase diagrams of material systems that have relevance as conversion anodes in sodium- and potassium-ion batteries. The aim is to discover phase diagrams that can balance high capacity …
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First-principles structure prediction of extreme nanowires
… a material is forced to adopt a low-dimensional structure, its behaviour is often dramatically different to that of the bulk phase. It is vital to predict the structures of low-dimensional systems in order to reliably predict their properties. To this end, the ab initio random structure searching …
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Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries
… principles techniques, mainly the ab initio random structure searching method (AIRSS), to study anode materials for lithium- and sodium- ion batteries (LIBs and NIBs, respectively). Initial work relates to a theoretical structure prediction study of the lithium and sodium phosphide systems in …
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Ab Initio Prediction of Metal Phosphide Anode Materials for Lithium and Beyond Lithium Batteries
… combines density-functional theory (DFT) with structure searching methods including $Ab$ $Initio$ Random Structure Searching (AIRSS) and Genetic Algorithms (GA). I conduct an AIRSS and GA search of the Li-Cu-P system, as well as an AIRSS search of the Na-Fe-P system, and study their ground …
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Symmetry in Crystal Structure Prediction
… chemical accuracy, have made in silico crystal structure prediction (CSP) a reality. Armed with this powerful technique, it is now possible to explore the energy landscapes of unknown systems and predict stable phases with confidence. Having determined the structure of a material, many useful …
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Crystal structure prediction at high pressures: stability, superconductivity and superionicity
… intimately related to their underlying crystal structure: the detailed arrangement of atoms and chemical bonds within. This thesis uses computational methods to predict crystal structure, with a particular focus on structures and stable phases that emerge at high pressure. We explore three …