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.
Results
Showing 1 to 16 of 16 for “"Crystal Structure Prediction"”.
-
Symmetry in Crystal Structure Prediction
… providing 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 …
-
Crystal structure prediction for rechargeable battery anodes
This thesis 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 …
-
A machine learning approach to crystal structure prediction
… a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with chemistries and compositions lacking experimental information will demand a practical …
-
Crystal structure prediction at high pressures: stability, superconductivity and superionicity
… are 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 …
-
Crystal structure prediction. A molecular modellling study of the solid state behaviour of small organic compounds.
… packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical …
-
Coarse-graining and data mining approaches to the prediction of structures and their dynamics
… part of the thesis, we analyze the problem of crystal structure prediction, by using quantum calculations.
-
High-Throughput Ab Initio Phase Diagram Prediction
This work treats of crystal structure prediction under a variety of different pressures and tem- peratures. It aims to do this by extending the philosophy of high-throughput ab initio random structure search (AIRSS). AIRSS is a successful technique for the prediction of crystalline and molecular …
-
EXPERIMENTAL AND COMPUTATIONAL ANALYSIS OF RELATIVE ENERGETIC STABILITIES OF CRYSTALLINE ANHYDROUS POLYMORPHS AND PSEUDOPOLYMORPHS
… relative energetic stabilities of the molecular crystals of interest are governed by both the intermolecular forces and the molecular conformations within the structure. In this research, the electronic origins of crystalline stability were investigated using a combination of solid-state density …
-
Navigating the Intermetallic Landscape: From Quasicrystal Approximants to High Pressure Crystal Chemistry
… inorganic solids. Here, we explored the complex crystal chemistry enabled by incorporating Au in the presence of electropositive (rare earth and alkali metals) and main group element systems revealing a series of compounds including Zintl-like structures, Frank-Kasper phases, interstitial …
-
Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene
… two distinct problems. Firstly, the theoretical 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 …
-
Experimental and computational approaches for control and prediction of solid-state of pharmaceuticals
… and probing the relationship between molecular structure and crystallisability. Also, the value of combined experimental and computational approaches to provide better understanding of the key factors underpinning the structural diversity in two groups each comprising of two structurally related …
-
Computational framework for metastable materials discovery: integrating kinetics and accurate properties
Computational crystal structure prediction has led to the discovery and experimental realization of many new materials with exceptional properties and technological promise. One of the remaining challenges in computational materials discovery is the prediction of metastable materials: long-lived …
-
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 …
-
Machine Learning Potentials for Perovskite Science - Applications and Development
… been their high computational cost. Electronic structure methods such as density functional theory or coupled cluster are simply too slow to directly simulate the complex processes that most practical research in materials science focuses on. This is rapidly changing, however, with the advent of …
-
Atomic structures and properties of oxide interfaces
… 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 ionic …
-
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 …