Computational Tools for Materials Science; Multiscale Simulations

Project coordinator: Igor Abrikosov

Igor Abrikosov, Sergei Simak, Valeriu Chirita, Peter Münger, Björn Alling, Jens Birch, New Postdoctoral Fellow and New PhD student (Linköping)
Karin Larsson (Uppsala)

Dr. A. Ruban, Dr. L. Vitos, Dr. P. A. Korzhavyi, David Andersson (KTH), Dr. A. Karimi (EPFL, Lausanne), Prof. H.L.Skriver (DTU, Denmark), Prof. L. Kaufmann (MIT), Prof. J. M. Wills (Los Alamos), Prof. A. Lichtenstein (Univ. Hamburg), Prof. M. Katsnelson (Univ. Nijmegen), Prof. Yu. Kh. Vekilov (Moscow Inst. Steel and Alloys).

Expand our Competence Platform with an ability of an expert evaluation of the proper theoretical tools to be used for the studies of materials and phenomena relevant for MS2E activities. The group will act as a consulting center for the MS2E members.
Development of the user-friendly simulation package for the Monte-Carlo statistical mechanics simulations of the phase stabilities of materials, fitted to the particular tasks of the MS2E. The package will include simulations of surfaces and interfaces, as well as kinetic effects (kinetic MC).
Understand phenomenon of spinodal decomposition in (Ti-Al)N with vacancies and ternary additions.
Initiate theoretical studies of phase stabilities in multilayer systems relevant for X-ray mirrors
Initiate theoretical simulations of alloy wide-gap nitrides.

Working simulation packages will be available for the members of the consortium.
Continuing Education and Short Course Programs will be offered.

At the first stage, we will discuss with other members of MS2E priority tasks for theoretical simulations. These should lead to three main results: (i) we will show an advantage of the expert evaluation of the problem. This will stimulate the experimental groups of MS2E to use our consulting capabilities; (ii) we will find simulation tasks for which there exist know-how, and which can be initiated immediately. Example is the projects on spinodal decomposition in (Ti-Al)N with vacancies and ternary additions; (iii) we will determine tasks that require strategic development of new expertise. For instance, a study of piezoelectric materials may require novel methodological developments (geometric Berry's phase theory of polarization).
Simultaneously, we will carry on development of simulation packages mentioned above, for the (kinetic) MC simulations and for advanced MD.
Collaboration with the MS2E-project Wide-Band Gap Nitrides by Magnetron Sputter Epitaxy: To simulate the composition dependence of the band gap and lattice parameters of ternary alloy nitrides AlxB1-xN (ABN), including the phenomenon of lattice parameters differing from a Vegard’s rule behavior
Collaboration with the MS2E-project Quasicrystalline Thin Film Materials: To develop a new competence required for theoretical simulations of quasicrystalline materials.