Los Alamos National Laboratory
Materials Science in Radiation and Dynamics Extremes (MST-8)

Materials Modeling

The Modeling Team is focused on describing the mechanical constitutive response of materials from a basic perspective. This entails understanding and modeling the atomistic and crystallographic mechanisms responsible for mechanical properties, and interfacing such micro-scale models onto meso and macro-scale models for simulating the mechanical response of metallic, geologic, and ceramic aggregates.

To support the exploration of the microscale, the Team is actively involved in the modeling and simulation of grain boundaries, twin boundaries, dislocations, twin nucleation and propagation, and radiation damage using techniques such as: Molecular Dynamics, Molecular Statics, Density Functional Theory and Monte Carlo sampling.

Of equal importance is the understanding and simulation of the meso and macro scales. The team is involved in developing constitutive hardening laws associated with slip and twinning activity, irradiation, and elasto-plastic and visco-plastic models of polycrystalline aggregates. We use Effective Medium techniques (self-consistent models), local crystal plasticity models (based on Fast Fourier Transform techniques) and stochastic models of material behavior to capture the statistical nature of the material’s microstructure.

Specific activities in each area include:

  • Polycrystal Modeling
  • Constitutive Models
  • Atomistic Simulations

Carlos Tome, Team Leader

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