Accelerated Materials Research

Applied Research and Open Innovation Platform

An Innovation Partnership for Materials Research


Director: Santanu Chaudhuri,

Ability to deploy materials in application domain is a long multi-step process. The cost and time are both important to competitiveness and establishing market leadership. The increasing pace of product refresh and diversification necessitates a way to accelerate the cycle of product design, material selection, testing and deployment.

The modeling and simulations related research focus is extending Kohn-Sham density functional theory and first-principles derived atomistic simulation techniques to understand the dynamics of phase transformation, transport and chemical reactions in condensed matter. Current research areas include investigations of dynamic changes due to pressure, temperature, electric field and dynamic loading (shock and shear) using atomistic and mesoscale simulations for connecting atoms-to-grain level changes in materials. We leverage petascale DOD/DOE/NSF supercomputing resources for developing open source tools for data-enabled computational material discovery.

  • Advanced Characterization of MaterialsKMC Tools
  • First-principles Simulations
  • Chemistry under Extreme Conditions
  • Molecular dynamics simulations
  • Multiscale modeling for materials-to-manufacturing transition
  • Coatings and corrosion protection
  • Catalysis and energy storage
  • Multiscale modeling of Powder bed fusion additive manufacturing (PBFAM)
  • Materials Genome using machine learning and data mining
    • Search of conductors and superconductors
    • Cathodic precipitate search for corrosion protection
    • Design of lightweight alloys
    • High-k/low-k dielectric search
    • Energy storage and conversion
 Segregation Dynamics in Alloys – Coating Design using Molecular Dynamics – Materials Genome for Aerospace and Defense