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Showing 1 to 9 of 9 for “"AIRSS"”.
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Ab Initio Prediction of Metal Phosphide Anode Materials for Lithium and Beyond Lithium Batteries
… $Ab$ $Initio$ 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 state electrochemical properties with DFT. I investigate the lithiation pathway in …
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High-Throughput Ab Initio Phase Diagram Prediction
… ab initio random structure search (AIRSS). AIRSS is a successful technique for the prediction of crystalline and molecular structures, but in its principal form is restricted to structure prediction in the static lattice approximation. In order to extend AIRSS to predict structures …
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First-principles structure prediction of extreme nanowires
… end, the ab initio random structure searching (AIRSS) method, which has previously been used to identify the structures of bulk materials, has been extended to deal with the case of nanowires encapsulated inside carbon nanotubes. Such systems are a rapidly developing area of research with …
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Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries
… 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 the context of phosphorus anodes …
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Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene
… 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) approach to investigate the effects of nuclear motion and anharmonicity in crystal …
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Symmetry in Crystal Structure Prediction
… the ab initio random structure searching (AIRSS) approach is coupled with density-functional theory to study a variety of different, technologically relevant materials. Firstly, the stable phases in two binary systems, MgS and NaGe, with promising battery chemistries were investigated. For …
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Atomic structures and properties of oxide interfaces
… 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 ionic conductivity has been …
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Crystal structure prediction at high pressures: stability, superconductivity and superionicity
… apply the ab initio random structure searching (AIRSS) technique and density functional theory (DFT) calculations to investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides. We find that beryllium fluoride is extensively polymorphic at low pressures, and predict …
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Visualising Energy Landscapes Through Manifold Learning
… of using pre-defined structural units with AIRSS, where appropriate. A relatively unexplored potential LIB cathode material is also considered: Li2Fe(C2O4)2. Using the exploratory searching framework laid out in the discussion of LiCoO2, a new layered phase of Li2Fe(C2O4)2 is discovered, …