and Simulation 1

Invited talk

First-principles simulations of materials properties for accelerated knowledge-based materials design

Igor A. Abrikosov, Linköpings University, Linköping, Sweden

Ab initio electronic structure theory is known as a useful tool for prediction of materials properties, for their understanding, as well as for determination of parameters employed in higher-level modeling. We show that state-of-the-art computer simulations can be used for accelerated knowledge-based materials design. Moreover, the theory is constantly developing, allowing for a solution of increasingly challenging tasks. In particular, until recently majority of simulations dealt with calculations in the framework of density functional theory (DFT) with local or semi-local functionals carried out at zero temperature. In this talk, we present new methodological solutions, which go beyond this approach and explicitly take into account many-electron and finite temperature effects. Basic ideas behind novel techniques for first-principles theoretical simulations of materials at realistic conditions, e.g. at finite temperatures and in the presence of stresses, are introduced. The capabilities of the Dynamical Mean Field Theory, Temperature Dependent Effective Potential (TDEP) method [1], and the Disordered Local Moment Molecular Dynamics (DLM-MD) [2], are demonstrated in applications for transition metals, Os [3] and Fe [4], Ti and Ti-based alloys, as well as alloys of transition metal nitrides [5].

[1] O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 84, 180301(R) (2011); O. Hellman, P. Steneteg, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 87, 104111 (2013); O. Hellman and I. A. Abrikosov, Phys. Rev. B 88, 144301 (2013).
[2] P. Steneteg, B. Alling, and I. A. Abrikosov, Phys. Rev. B 85, 144404 (2012).
[3] 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, Nature 525, 226–229 (2015).
[4] L. V. Pourovskii, J. Mravlje, M. Ferrero, O. Parcollet, and I. A. Abrikosov, Phys. Rev. B 90, 155120 (2014).
[5] N. Shulumba, O. Hellman, L. Rogström, Z. Raza, F. Tasnadi, I. A. Abrikosov, and M. Odén, Appl. Phys. Lett. 107, 231901 (2015).

Part of this work was done during a sabbatical at the Materials Modeling and Development Laboratory, National University of Science and Technology ’MISIS’, 119049 Moscow, Russia

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