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 “"pressure-temperature phase diagram"”.
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Pressure-Temperature Phase Diagram of LiAlH4
High pressure behavior of complex hydrides is investigated in this thesis. Raman spectroscopy was performed at different temperatures and pressures to determine structural changes in LiAlH4. In situ high-pressure/high-temperature Raman spectroscopy experiments were carried out using resistively …
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High-Throughput Ab Initio Phase Diagram Prediction
… 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 structures, but in its …
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Quantum Tuning and Emergent Phases in Charge and Spin Ordered Materials
… While detailed studies of many of the emergent phases have been made, there are still many gaps in understanding of the underlying states and mechanisms that allow them to form. This work aims to add to knowledge of the basic physics behind such states, and the changes within them as they are …
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Hydrogenation of monolayer graphene in the diamond anvil cell and supercritical phenomena in methane
… an atmosphere of molecular hydrogen under high pressure (2.6 – 6.5 GPa) in a diamond anvil cell. The hydrogen content of functionalised samples can be estimated by observing the Raman spectrum and such analysis suggests that the diamond anvil cell method currently hydrogenates samples to an …
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Temperature- and pressure-induced protein dynamics from microseconds to minutes
… ranging from microseconds to minutes using temperature and pressure as perturbation variables. Chapter 1 compares recent progress in the field of fast protein folding from experimental and computational sides. Chapters 2--5 are dedicated to unveiling the mechanism of folding of a model …
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Symmetry in Crystal Structure Prediction
… landscapes of unknown systems and predict stable phases with confidence. Having determined the structure of a material, many useful material properties, such as hardness, ionic conductivity and optical absorption spectra can then be calculated in a routine fashion. In this thesis, the ab initio …
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Phase Phenomena of Proteins in Living Matter
… of individual proteins and their folding phases? This thesis is presented in two parts. First, we review protein folding and investigate the effects of hydrostatic pressure using coarse-grained molecular simulations. There are two common forms of pressure-dependent potentials of mean force …
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A multi-parameter approach to exoplanet habitability
… planetary magnetism, tectonic activity, surface pressure, and surface temperature that affect habitability. Evidence from the solar system suggests that, unlike Venus and Mars, the presence of a significant magnetic dipole moment and the maintenance of a long-term carbon cycle aided by plate …
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A multi-parameter approach to exoplanet habitability
… planetary magnetism, tectonic activity, surface pressure, and surface temperature that affect habitability. Evidence from the solar system suggests that, unlike Venus and Mars, the presence of a significant magnetic dipole moment and the maintenance of a long-term carbon cycle aided by plate …