Computational Materials Science

National Laboratory: 
Oak Ridge National Laboratory
Computational Tools Class: 

Oak Ridge National Laboratory offers capabilities for modeling lightweight materials and their performance at length scales ranging from atomistic to engineering applications. These capabilities include modeling processing-structure evolution at the mesoscale applied to thermomechanical processing to include phenomena such as deformation, grain growth, recrystallization, texture evolution, and solid-state phase transformations in aluminum alloys, steels, and titanium alloys, as well as inverse simulations of microstructural optimization to obtain target properties. The focus is on multiphysics and multiscale modeling of materials and structures.

Capability Bounds: 

Access to High Performance Computing at the Oak Ridge Leadership Computing Facility (OLCF) and parallel computing software affords modeling of large and complex problems. The models are limited by the availability of the material property data and validation experiments.

Unique Aspects: 

ORNL provides a multiscale and multiphysics focus, along with close collaboration with advanced experimental capabilities (Spallation Neutron Source (SNS), high rate testing, or structural testing) and access to High Performance Computing at the OLCF.


Results are widely published in the literature, while computer codes and domain expertise readily are available for industry participants.

Single Point of Contact: 

Name: B. Radhakrishnan
Phone: 865-241-3861

  1. B. Radhakrishnan, S.B. Gorti and S.S. Babu, International Conference on Solid-Solid Phase Transformations in Inorganic Materials, PTM 2015, Whistler, Canada, July 3, 2015.
  2. B. Radhakrishnan and G. Sarma, Philosophical Magazine, vol. 84, 22, pp. 2341-2366
  3. B. Radhakrishnan, G.B. Sarma and T. Zacharia, Acta mater., vol. 46, 12, pp. 4415-4433.
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