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The University of Southampton
EngineeringPostgraduate study

SES-79-165 PhD Studentship: Phase stability and morphology of nano-alloys from First Principles

Thermal fluctuations are appreciable at the nano-scale, "blurring" phase boundaries and enabling the exciting possibility of alloying otherwise immiscible elements. This opens-up the possibility of nanoparticles with superior properties for applications in electrochemical energy conversion technologies (e.g., as catalysts in fuel cells or electrodes in Li-Ion batteries).

You will theoretically investigate the dependence of miscibility on particle size using a combination of state-of-the-art quantum mechanics (Density-Functional-Theory) and tailored, fast-evaluating Hamiltonians to efficiently map phase space. The computational cost of investigating the thermodynamic properties of nanoparticles at the quantum mechanical level alone is prohibitive, even for the simplest systems. You will, therefore, take advantage of fully automated quantum mechanical calculations to generate a database of high-quality energy calculations for a relatively small subset of configurations. This will provide benchmark data to construct, train and/or evaluate fast-evaluating energy models to push beyond the level of complexity that can be treated based on quantum mechanics. Being in possession of verified and efficient energy models, you will study the thermodynamics of metallic nanoparticles, leading to phase diagrams as a function of particle size allowing us to identify new alloys at the nano-scale.

You are excited about Science with a strong interest in Materials Science and looking for a challenge. Ideally, you had some exposure to computational materials design and/or computational chemistry. You are interested in alternative energies, electrochemistry, as well as theoretical research. You bring exceptional computational skills, including modern programming languages such as Java and/or C++, and are interested in machine learning and artificial intelligence. You enjoy exploring new ideas, are self-motivated, and like to work in a young and dynamic team.

If you wish to discuss any details of the project informally, please contact Dr. Denis Kramer, Engineering Materials and Surface Engineering research group, Email:

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