Crystal Structure Prediction From First Principles

When: Monday, March 12, 2012 at 4:00 pm
Where: DA 114
Speaker: Aleksey Kolmogorov
Organization: University of Oxford
Sponsor: Physics Colloquium

Identification of stable crystal structures with little or no experimental input, a direct way to accelerate materials discovery, is one of the grand goals in computational materials research. I will describe a combined high-throughput and evolutionary algorithm [1] approach which has proven effective for finding new candidates in common, technologically relevant systems. One of the proposed compounds has the potential to be, unexpectedly, a phonon-mediated Fe-based superconductor with a Tc of 15-20K [2,3] and another could be a cheap superhard material stable under ambient conditions [4]. Two of the predicted brand-new crystal structures in the Cr-B and Ca-B systems have been already confirmed experimentally [4,5]. I will overview the remaining challenges in locating complex ground states and outline promising directions for improving the efficiency and reliability of the compound prediction methodology.


[1] A.N. Kolmogorov, (2009)

[2] A.N. Kolmogorov, S. Shah, E.R. Margine, A.F. Bialon, T. Hammerschmidt, R. Drautz, PRL 105, 217003 (2010)

[3] A. F. Bialon, T. Hammerschmidt, R. Drautz, S. Shah, E. R. Margine, and A.N. Kolmogorov, APL 98, 081901 (2011)

[4] H. Niu, J. Wang, X.Q. Chen, D. Li, Y. Li, P. Lazar, R. Podloucky, and A.N. Kolmogorov, submitted (2011)

[5] A.N. Kolmogorov, S. Shah, E. R. Margine, A.K. Kleppe, and A.P. Jephcoat, submitted (2011)