Physics Division Seminars bring us speakers on a variety of physics related subjects. Usually these are held in the Building 6008 large Conference Room, at 3:00 pm on the chosen day, but times and locations may vary. For more information, contact our seminar chairman,
Tel (Office): (865) 574-6124 (FAX): (865) 574-1268
Since the fundamental reaction processes in the plasma facing materials are very difficult, or impossible, to study in situ in a tokamak, dedicated experiments are developed on a laboratory scale by various groups of the community. However, in most cases, the elementary steps underlying the hydrogen (H/D) trapping and alloy formation mechanisms can only be completely identified through theoretical contributions in parallel with in lab simulations, and the quantum theory in the first-principles DFT formalism is the most reliable approach to determine the fundamental processes, in conjunction with molecular dynamics.
In this presentation, a brief report will be given on the quantum methods most often carried on in the domain: Hartree-Fock, multi-configuration and multi-reference algorithms. Application on atom-atom potential will also be detailed.
Key aspects of the First-Principles DFT method will be presented and applied to some systems interesting for tokamaks: graphite surface-hydrogen interaction, beryllium surface oxidation, first steps of beryllium-tungsten alloy formation, and H retention on and in metallic beryllium.
The last part of the talk will be a “prospective” section on studies that could be done on lithiated systems, i.e. lithium adsorption and intercalation in graphite and consequences on H/D retention, oxidation, building of ab initio interatomic potentials (Li -C, -H, -O, -W, -Be,…).
Local contact: Predrag Krstic, firstname.lastname@example.org (574-4701)