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Integrated Computational Materials Engineering

Contact Us

Dr. Michael Greenwood
Integrated Computational Materials Engineering Functional Group Leader,
Research Scientist
Telephone: 905-645-0786

 Image of a computer simulation of metal solidifying at the molecular level.

Phase field simulations of solidification. Photo by CanmetMATERIALS.

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CanmetMATERIALS’ Integrated Computational Materials Engineering group studies structure-property relationships, mechanical response of materials and behaviour of multi-phase materials over a range of length scales. The team uses methods such as molecular dynamics phase field simulations and multi-physics finite element analyses:

  • Cray XE6 (2112 processors): Cluster with 144 processes.
  • Atomistic
    • Quantum mechanics: VASP, Abinit
    • Molecular dynamics: LAMMPS
    • Phase field crystal: in-house
  • Microstructure evolution
    • Crystal plasticity: in-house, self-consistent
    • Phase field: in-house
    • Recrystallization: in-house
  • Continuum/structural
    • Finite element analysis: Abaqus, Procast
    • Computed-aided design: Solidworks, Siemens NX
  • Thermodynamics and kinetics
    • Thermodynamics: Factsage, Thermo-Calc
    • Diffusion: in-house

Examples of specific achievements include:

  • Fracture and damage mechanics
    • Competition between plasticity and damage processes
      • Transition between flat and slant fracture correctly predicted
  • Recrystallization in hexagonal close packed (HCP) materials
    • Crystal plasticity used to model continuous dynamic recrystallization
      • Grain fragmentation correctly predicted
      • Texture evolution correctly predicted
  • Yield functions for HCP materials
    • Yield functions developed via linear transformation of stress tensor
  • Solidification microstructure
    • Phase field methods used to study dendrite growth during solidification
      • Linear elasticity
      • Multi-component thermodynamics
  • Molecular dynamics study of irradiation damage
    • Irradiation damage studied as function of grain boundary structure and distance of incident recoil atom from grain boundary
    •  Defects are found to be generally absorbed by grain boundaries

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