Integrated Computational Materials Science and Engineering

Developing advanced computational paradigms to guide the design and fabrication of material-parts and devices with targeted properties, and thereby significantly reduce associated cost and time, epitomizes the core mission of the ICMSE team at the University of Arizona. An equally important focus of the ICMSE team is the implementation of first-principles based hierarchical models to provide fundamental insights into the kinetics and thermodynamics of complex problems in materials-, geo-, planetary- and optical-sciences. Towards this end, researchers who specialize in state-of-the-art computational-materials techniques that are capable of describing materials-phenomena over a broad range of spatial and temporal scales have come together to create the ICMSE initiative at UA. A unique strength of this team is the development and utilization of rigorous multiscale algorithms that seamlessly couple electronic structure methods to atomistic-methods to continuum techniques, while ensuring scale-parity, in order to accurately predict the structure-property relations of materials as well as describe materials-phenomena spanning multiple scales. Utilizing such holistic approaches, a number of academic as well as industrial collaborative ventures are underway in order to solve pressing fundamental as well as applied-engineering problems in the fields of sustainability, energy-engineering, materials-reliability, microelectronics, photonics, bio-materials and geo- and nebular-chemistry. A noteworthy aspect of these initiatives is the fact that experimentalists work in close conjunction with the computational experts to provide a rigorous scientific-basis for materials-development as well as to confirm and cross-validate theoretical predictions and experimental observations.

Collaborations where theory-experiments are closely integrated include projects such as:

  • Plasmonic metamaterials with on-demand optical properties (sponsor: Canon)
  • Mechanical integrity and reliability of IR domes in missiles (sponsor: Raytheon)
  • Nano-phononic crystals for thermal and thermo-electric applications (sponsor: Toyota)
  • Casting of metal alloys for engine-block applications (sponsor: Rolls-Royce)
  • 3-D assembly of 2-D carbon nanostructures: applications for thermoelectrics, spintronics, battery-electrodes (sponsor: NSF)
  • Low-melting molten salts with high-temperature stability: applications for heat-transfer fluids (sponsor: DoE)
  • Efficient, fuel-free pneumatic engines for compressed-air energy conversion (sponsor: SFAz)
  • Origin of water and organics in terrestrial planets (sponsor: NASA)
  • Reaction-diffusion models of calcium signal propagation in biological tissues (sponsor: McDonnell Foundation)
  • Peridynamics modeling of sand impact with ceramics (sponsor: Raytheon)
  • Microstructure characterization and Analysis of alloys solidified in microgravity environment (sponsor: NASA)

The ICMSE team:

  • R. Erdmann, Department of Materials Science and Engineering, Applied Mathematics GIDP.
  • K. Muralidharan, Department of Materials Science and Engineering.
  • I. Guven, Department of Materials Science and Engineering.
  • P.A. Deymier, Department of Materials Science and Engineering, Applied Mathematics GIDP, Biomedical Engineering and BIO5 Institute. 
  • P.D. Poirier, Department of Materials Science and Engineering.
  • G. Frantziskonis, Department of Civil Engineering and Engineering Mechanics.
  • L. Adamowicz, Department of Chemistry & Biochemistry.

University of Arizona College of Engineering