Integrated Computational Materials Engineering

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