The Department of Physics and Astronomy invites you to a colloquium featuring Dr. Artem Oganov, Department of Physics & Astronomy at Stony Brook University. Dr. Oganov will present his talk, “Computational Materials Discovery” Tuesday, January 24, at 4:10 p.m. in Webster 17.
Meet for refreshments before the lecture at 3:45 – 4:10 p.m. in the foyer on floor G above the lecture hall.
Abstract: Recent methods of crystal structure prediction have opened wide opportunities for exploring materials at extreme conditions and perform computational screening for materials with optimal properties for various applications. In my laboratory, we have developed a very powerful evolutionary algorithm USPEX [1,2], enabling prediction of both the stable compounds and their crystal structures at arbitrary conditions, given just the set of chemical elements. Recent developments include major increase of efficiency and extensions to low-dimensional systems and molecular crystals [3] (which allowed large structures to be handled easily, e.g. Mg(BH4)2 [4] and H2O-H2 [5]) and a new technique called evolutionary metadynamics [6].
Some of the results that I will discuss include:
- 1. Theoretical and experimental evidence for a new partially ionic phase of boron, γ-B [7] and an insulating and optically transparent form of sodium [8].
- Predicted stability of “impossible” chemical compounds that become stable under pressure – e.g. Na3Cl, Na2Cl, Na3Cl2, NaCl3, NaCl7 [9], Mg3O2 and MgO2 [10].
- Novel surface structures (e.g. boron surface reconstructions [11]).
- Novel dielectric polymers, confirmed by experiment and ready for applications [12].
