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Computational Modeling of Materials

Advances in computing power and software offer the potential to design, synthesize, characterize and test materials in a virtual setting. These capabilities enable accelerated development and optimization of new materials across a range of applications. Our long-term investment in this vision has produced one of the leading programs in computational materials science and engineering. This is evidenced by:

  • A large core facility offering comprehensive coverage of advanced techniques
  • Access to world-class computing facilities, including the Ohio Supercomputing Center
  • A rich experimental environment to motivate and challenge computational research
  • Graduate core and elective courses in computational modeling and simulation

Our recent computational materials science and engineering research efforts include:


Materials Synthesis:

  • solidification of metals and alloys (finite difference)
  • phase transformations during non-equilibrium processing (phase field)
  • microstructural evolution in aerospace materials (phase field)
  • microstructure evolution during joining (computational thermodynamics & kinetics)
  • texture evolution during grain growth (phase field)

Characterization and Defect Structure:

  • interaction of dislocations with interfaces (atomistic, Peierls, phase field)
  • dislocation evolution in nanoscale materials (dislocation dynamics)

Biological and Polymeric Materials:

  • deformation of polymer scaffolds for engineered tissue (finite element)

Electronic Materials:

  • process and device modeling (atomistics)
  • texture development in sputtering targets (finite element)

Nuclear Materials:

  • damage creation and annealing in irradiated materials (atomistics, Monte Carlo)
  • effect of damage on mechanical and functional properties (continuum)

Structural Materials:

  • deformation mechanisms in nanocrystalline metals (phase field, finite element)
  • thermo-mechanical response of shape memory alloys (finite element)
  • metal forming and springback (finite element)