Scale and process bridging methodologies

Scale and process bridging methodologies

– Research area 2


Illustration made by Steven M. Arnold, NASA Glenn Research Center


  • Provide fundamental material data and understanding through high-throughput calculations and simulations from atomistic to microstructure scale.
  • Develop and validate specific models for alloy recycling, AM and innovative processing.
  • Establish and validate multiscale and multi process modelling framework and AI methods, providing smart design and developing tools of innovative alloys and products.


Approach and methodology

  • Atomic scale modelling: Density functional theory (DFT), molecular dynamics (MD) and kinetic Monte Carlo (KMC) approaches.
  • Microstructure and process model: further development and coupling of existing microstructure simulation models, including solidification, heat treatment, recrystallization, working hardening, crystal plasticity, and so on.
  • AI tools: Machine learning tools for data mining, data analysis and optimization of processing parameters and chemistry.
  • Combination of the through process modelling tools with AI approaches.



  • How to reach a deeper understanding on the mechanisms and kinetics behind the physical metallurgical phenomena down to atomic scales:
  • How to realise computational engineering based smart design of alloys and products with tailored properties.
  • How to realise digitalization and automatization of the production in physical metallurgical industry.

RA 2 Leader

RA 2 Leader

Yanjun Li. Photo

Yanjun Li

Professor, NTNU