High pressure phenomenona and Materials Design

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The aim of scientific research is to unveil the rules of nature and then apply these rules to make accurate predictions or exploit them to engineer new materials that cannot be found in the natural environment. Towards this goal, we propose two related research themes. In our research we employ a synergic approach using theoretical modelling and experiment. We will tackle the challenging problem of the structure and properties of disordered systems such as substitutional alloys and glasses. Our strategy is to employ pressure, a versatile thermodynamics parameter to alter the structure and electronic properties and then study the effects. We will first investigate the electronic structures and structural transformation in well-defined disordered binary crystalline alloys. The short term objective is to develop a guiding model relating the change in the structure with the electron distribution. We will investigate the thermodynamic, physical, electronic properties of Fe crystalline and liquid alloys at the boundary of the core to better define the dynamics and composition of the Earth’s interior. This information will help to understand the heat transport and seismic activities and the overall geodynamics. A second research theme is commonly known as “Materials genome”, that is the discovery and design of new technological materials through advanced scientific computing. The property of a material is usually determined by more than one factor. The initial stage of this theme is to develop a practical numerical method and the software for simultaneous optimization of multiple variables. We will then test the method to predict new superhard and high performance thermoelectric materials.