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Dr Andrew Morris

Winton Advanced Research Fellow


Maxwell Centre, Room 2.90

Tel. +44 (0)1223 747375


Structure Prediction and Modelling of Real Materials

Predicting the structures and properties of real energy-related materials, such as lithium-ion batteries and non-volatile computer memory, using computer modelling.

  • Structure prediction of materials at the atomic level. Prediction of /never-found-before/ new phases of materials including metastable phases. The use of a computer to predict the lattice/amorphous structure of a new material is much faster and cheaper than synthesizing it in a laboratory. We also perform high-throughput computational screening to pick the best candidates for a new material from the structure databases we have already generated.
  • Prediction of point-defects and doping in semiconductors and ceramics at finite temperature. Inclusion of impurities at finite temperature can drastically alter the properties of a new material.
  • Intrinsic impurities can cause materials to fail -- we can predict co-doping concentrations to mitigate these effects.
  • Prediction of surface structures, including impurities.
  • Modelling of characterisation techniques - NMR, EELS, optical spectra, IR, Raman etc. We validate predictions by comparing results of experiment with our suite of spectroscopic predictions of a new material.

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We are always interested in finding new industrial collaborations related to our work - both our materials structure prediction and ability to predict characterisation techniques.