Atomistic studies of interfaces in engineering alloys
- Reference number
- SM22-0048
- Project leader
- Lu, Song
- Start and end dates
- 230101-241231
- Amount granted
- 1 204 000 SEK
- Administrative organization
- Thermo-Calc Software AB
- Research area
- Materials Science and Technology
Summary
Modern alloy design increasingly exploits computational calculation and modelling approaches to guide the selection of alloy compositions and processing strategies, to achieve desired microstructures and properties. In this context, computational thermodynamic and kinetic simulations in the framework of the CALculation of PHAse Diagram (CALPHAD) approaches are powerful tools for accelerating design of new alloy systems. The accuracy and predictive power of these approaches rely heavily on the comprehensive databases mostly derived from experiments. In the project, we explore a fast-growing area of combining high-throughput quantum mechanical calculations (ab initio) with the CALPHAD methods. Our goal is to realize integrated and automated ab initio characterization of interfaces (e.g., grain boundaries, precipitate interfaces, twin boundaries, etc.) in multi-component multi-phase alloy systems. The interfacial properties, especially the interfacial energies, are usually notoriously difficult for experiments, but serve as key parameters in thermodynamic and kinetic modelling. They have not been yet the subject of a concentrated effort of ab initio and CALPHAD communities. The successful implement of this project will significantly improve the predictive power of today’s kinetic modelling tools for precipitate nucleation, growth and coarsening, facilitating the Swedish metal industries to better control precipitation in various engineering alloys.
Popular science description
There is an increasing demand in using advanced atomistic approaches for characterizing and understanding the physical and mechanical properties of metallic materials. Particularly, internal interfaces in the microstructure including grain boundaries and precipitate interfaces play prominent roles. These interfaces are two-dimensional defects, having thickness in the scale of nanometer. Investigating their properties by nowadays experiments is extremely difficult, but they are ideal subjects for advanced quantum-mechanical (ab initio) calculations at the atomistic scale. I have expertise in developing and using advanced ab initio methods for studying complex interfaces in metallic materials for many years. In this project, we aim at combining advanced ab initio methods with the computational thermodynamics and kinetics simulations to reach improved understanding and characterisation of internal interfaces in metals. The knowledge obtained in this study will improve the predictive power of the current material modelling tools, which will effectively guide the discovery and design of new alloy systems.