Abstract: Challenges and opportunities in computational thermodynamics of materials
Materials are critical enablers of advanced technologies across virtually all industry sectors. Rapid design of new materials is a necessity to timely respond to societal challenges, such as climate change or disruptions in global supply chains. Computational thermodynamics offers powerful tools, such as calculation of phase diagrams (CALPHAD) method, for computer-based design of materials, which is significantly faster than experimental trial-and-error in a laboratory. In this talk, I will discuss some of the current challenges and new opportunities in computational thermodynamics of structural alloys irreplaceable in energy, aerospace, transport and other industries. The discussion will cover ideas of phase diagrams informed by internal microstructure of alloys as well as AI-augmented construction of phase diagrams, including natural language processing of literature, machine learning of thermodynamic functions.