TYC Seminar: Computational Materials Discovery: Past, Present, and Future

Professor Artem Oganov

Stony Brook University

Monday 16th July 2018
Time: 2pm
Venue: G21 Ramsay Lecture Theatre in the Christopher Ingold building
Contact: Karen Stoneham
Tel: 0207 679 7306

In the last decade, a number of approaches made it possible to discover new materials on the computer – prior to experimental verification. This holds a transformative potential for the development of new technologies. A special role in this development is played by our evolutionary algorithm USPEX, developed by me and my students since 2006. The methodology will be briefly reviewed and its predictive power will be illustrated by several examples of unusual chemistry at high pressures:

  1. Discovery of new allotropes of the elements, including a new superhard phase of boron, γ-B, and an insulating and optically transparent form of sodium, an elemental electride.
  2. Discovery of novel chemistry of well-studied elements – e.g., the new stable compound of helium, Na2He.
  3. Discovery of novel compounds, forbidden by classical chemistry – e.g. Na3Cl, NaCl3, NaCl7, Mg3O2, etc.

To enable discovery of technologically useful materials, we implement multiobjective (Pareto) optimization and apply it to a variety of problems:
1. Search for novel thermoelectric materials, where we show the possibility of achieving the figure of merit ZT>>1. 
2. Discovery of novel superhard materials. 
3. Prediction of new high-temperature superconductors.
4. Prediction of novel chemistry of nanoparticles and possible explanation of carcinogenicity of oxide dust. 
Current limitations and future prospects of these methods will be discussed.

Artem R. Oganov is a Russian theoretical crystallographer, mineralogist, chemist, physicist, and materials scientist. He is known mostly for his works on computational materials discovery and crystal structure prediction. Wikipedia
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