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Materials modeling using modern computers: from the Earth’s core simulations towards accelerated knowledge-based materials design

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We show that state-of-the-art computer simulations in the framework of the electronic structure theory allow one to investigate materials 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 investigate and identify novel materials and exciting phenomena with high strategic potential, e.g. for future technological applications. We illustrate the capability of theoretical simulations in studies of properties of matter at extreme compressions, up to several millions of atmospheres [1] and show their relevance for understanding of properties of the Earth’s core [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 to discover advanced materials and to prove their usefulness to a commercial market is far too long at present. There is a need to reduce it significantly, 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 this goal.

[1] L. Dubrovinsky, N. Dubrovinskaia, E. Bykova, M. Bykov, V. Prakapenka, C. Prescher, K. Glazyrin, H.-P. Liermann, M. Hanfland, M. Ekholm, Q. Feng, L. V. Pourovskii, M. I. Katsnelson, J. M. Wills, and I. A. Abrikosov, “The most incompressible metal osmium at static pressures above 750 GPa”, Nature 525, 226–229 (2015).

[2] L. Dubrovinsky, 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).

[3] H. Lind, R. Forsén, B. Alling, N. Ghafoor, F. Tasnadi, M.P. Johansson, I. A. Abrikosov, and M. Odén, “Improving thermal stability of hard coating films via a concept of multicomponent alloying”, Appl. Phys. Lett. 99, 091903 (2011).

[4] A. S. Ingason, A. Mockute, M. Dahlqvist, F. Magnus, S. Olafsson, U. B. Arnalds, B. Alling, I.A. Abrikosov, B. Hjörvarsson, P. O. Å. Persson, and J. Rosen, “A magnetic self-organized atomic laminate from first principles and thin film synthesis”, Phys. Rev. Lett. 110, 195502 (2013).

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