Classical density functional theory (DFT) is a theoretical framework, which has been extensively employed in the past to study inhomogeneous complex fluids (CF) and solid-liquid phase transition phenomena amongst other things. In recent years classical DFT methods have been extended along two exciting directions: first, reliable density functionals have been constructed for particles with more complex shapes and internal degrees of freedom. Second, classical DFT has been extended to include dynamics of the density field, thereby opening a new avenue to study phase transformation kinetics in molecular systems via dynamical DFT (DDFT).
In parallel with these developments, DFT has re-emerged in the form of the so-called phase-field crystal (PFC) method for solid-state systems, and it has been successfully employed to study a wealth of interesting materials phenomena, including elastic and plastic deformations, grain growth, thin film growth, solid-liquid interface properties, glassy dynamics, and diffusive phase transformations at the nanoscale. The appealing feature of DFT (as applied to solid-state systems) is that it automatically incorporates diffusive dynamics with atomic scale spatial resolution, and it naturally incorporates multiple components, elastic strains, dislocations, free surfaces, and multiple crystalline orientations; all of these features are critical in modeling the behavior of solid-state systems.
Similarities between the problems of interest to the two communities and the complementary nature of the methods they apply suggest that a direct interaction between them should be highly beneficial for both parties. Hence, the goal of this three-day workshop is to bring together researchers from the complex fluids and materials science communities and foster the exchange of ideas between the two communities. Specifically, the following questions will be addressed: (1) Development of materials-specific free-energy functionals (PFC), (2) development of new dynamics appropriate for solid-state systems (PFC), (3) solid-liquid and solid-solid interface properties and dynamics (PFC and CF), (4) linking atomistic simulations to DFT (PFC and CF), and (5) derivation of PFC models from dynamic DFT (PFC and CF). In broader terms, we anticipate that this workshop will initiate interactions and collaborative efforts between the two communities, and this in turn could lead to significant improvements in the applicability and versatility of classical DFT methods in both soft and hard matter systems, for the common benefit of physicists, chemists, and materials scientists.
(University of Duesseldorf)
(Wigner Research Centre for Physics)