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SUMMARY:Materials modeling using modern computers: from the Earth’s core
  simulations towards accelerated knowledge-based materials design - Igor. 
 A. Abrikosov (Linköping University and NUST “MISIS”)
DTSTART:20151103T100000Z
DTEND:20151103T110000Z
UID:TALK62289@talks.cam.ac.uk
CONTACT:38842
DESCRIPTION:We show that state-of-the-art computer simulations in the fram
 ework of the electronic structure theory allow one to investigate material
 s properties from first-principles\, that is at the most fundamental level
 . Moreover\, the theory has sufficient predictive power for the knowledge-
 based materials design. With modern computational tools at hand\, we inves
 tigate and identify novel materials and exciting phenomena with high strat
 egic potential\, e.g. for future technological applications. We illustrate
  the capability of theoretical simulations in studies of properties of mat
 ter at extreme compressions\, up to several millions of atmospheres [1] an
 d show their relevance for understanding of properties of the Earth’s co
 re [2]. The theory developed in these studies is then used for predictive 
 description of novel materials\, high-strength steels\, superhard coatings
  [3]\, alloys for spintronics [4]\, etc. We argue that the time it takes t
 o discover advanced materials and to prove their usefulness to a commercia
 l market is far too long at present. There is a need to reduce it signific
 antly\, from 10-20 years at present to 5-10 years or less. We demonstrate 
 that materials modeling using modern computers will allow us to achieve th
 is goal.\n\n\n[1] L. Dubrovinsky\, N. Dubrovinskaia\, E. Bykova\, M. Bykov
 \, V. Prakapenka\, C. Prescher\, K. Glazyrin\, H.-P. Liermann\, M. Hanflan
 d\, M. Ekholm\, Q. Feng\, L. V. Pourovskii\, M. I. Katsnelson\, J. M. Will
 s\, and I. A. Abrikosov\, “The most incompressible metal osmium at stati
 c pressures above 750 GPa”\, Nature 525\, 226–229 (2015).\n\n[2] L. Du
 brovinsky\, N. Dubrovinskaia\, O.Narygina\, A. Kuznetzov\, V. Prakapenka\,
  L. Vitos\, B. Johansson\, A. S. Mikhaylushkin\, S. I. Simak\, and  I. A. 
 Abrikosov\, “Body-Centred-Cubic Iron-Nickel Alloy in Earth’s Core”\,
  Science 316\, 1880 (2007).\n\n[3] H. Lind\, R. Forsén\, B. Alling\, N. G
 hafoor\, F. Tasnadi\, M.P. Johansson\, I. A. Abrikosov\, and M. Odén\, 
 “Improving thermal stability of hard coating films via a concept of mult
 icomponent alloying”\, Appl. Phys. Lett. 99\, 091903 (2011).\n\n[4] A. S
 . Ingason\, A. Mockute\, M. Dahlqvist\, F. Magnus\, S. Olafsson\, U. B. Ar
 nalds\, B. Alling\, I.A. Abrikosov\, B. Hjörvarsson\, P. O. Å. Persson\,
  and J. Rosen\, “A magnetic self-organized atomic laminate from first pr
 inciples and thin film synthesis”\,  Phys. Rev. Lett. 110\, 195502 (2013
 ).
LOCATION:Goldsmiths 1 lecture theatre (Department of Materials Science)
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