Emeritus Professor Martin Dove

Research summary

biMy research concerns properties and behaviour of materials as understood at the atomic scale. The types of materials include crystalline and amorphous, with a focus on network materials such as silicates and metal-organic frameworks. Phenomema include include phase transitions, flexibility of network structure, and anomalous properties such as negative thermal expansion. My methods are broadly in two areas. First is atomistic simulation using a variety of methods, but mostly focussing on applications of force-field models (eg molecular dynamics, lattice dynamics) but using ab initio methods when required. The second is neutron scattering, mainly total scattering and inelastic scattering, but both have a significant simulation component. In particular, the interpretation of total scattering data involves the use of the Reverse Monty Carlo method, using the RMCProfile code of which I am a co-author.o

Keywords

Energy Materials, Nuclear Materials, Alumino-Silicate Materials, Calcite, Ceramics, Clays, Framework Materials, Minerals, Molecular Crystals, Organic Materials, Oxide Materials, Silica, Strontium Titanate, Adsorption, Molecular Adsorption, Organic-Inorganic Interactions, Phase Transitions, Phonon Spectra, Spin Models, Surface Adsorption, CASTEP, Distributed Multipole Analysis, Monte Carlo Techniques, Functional Oxides, Nanoparticles, Porous Media, Radiation Damage, Glassy Materials, Metal-organic frameworks, Amorphous materials, Disordered materials, Zeolites, Negative thermal expansion, DL_POLY (code), GULP (code), Informatics, Lattice dynamics, Molecular dynamics, Neutron scattering, Revere Monte Carlo, RMCProfile

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