Multi-scale modelling of plasticity in W-Mo-Nb ternary refractory alloys over broad temperature range

• Applicant: Dr. Sergei Starikov, Ph.D.
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 453279121

The project is aimed at the study of the plastic behavior for a number of refractory alloys including pure metals (W, Nb, Mo), dilute alloys and complex concentrated alloys over a broad range of temperatures. To achieve this goal, a multi-scale model of plastic deformation will be constructed. Various techniques of computational material science will be combined to solve problems specific to various time and spatial scales: (1) development of an interatomic potential for the ternary W-Nb-Mo system based on accurate first-principles electronic structure calculations using force-matching technique in spirit of machine learning approach; (2) large-scale classical molecular dynamics simulations of dislocation properties (core structure and mobility) at a broad range of temperatures; (3) mesoscale simulations (discrete dislocation dynamics and analytical models) with the input parameters obtained from the atomistic simulations. Such approach will allow to describe/predict ductile deformation beyond the available experiments.

• DFG Programme: Research Grants
• Co-Investigators: Professor Dr. Ralf Drautz; Dr. Matous Mrovec