Integrated Computational Materials Science and Engineering (ICMSE)

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ImprimirThis team is composed of faculty from SSES and the Departments of Aerospace & Mechanical Engineering and Chemistry. The Applied Mathematics Interdisciplinary Graduate Program is also represented. Computational simulations and cyber-infrastructure tools for predictive modeling can guide and complement experiments tailored to advance the design of materials for a broad range of applications. These applications may range from materials synthesis, processing, and fabrication to usage and recycling. ICMSE enables the ability to simulate materials and materials behavior from the basic elementary constituents of matter (electrons and nuclei) to engineered parts. This field is rooted in the physical and chemical sciences and extends to most application-based engineering fields for which materials science and engineering constitutes a critical enabling technology.

This team focuses on developing an innovative and predictive suite of integrated computational tools with the capability to simulate the structure and properties of materials at various spatio-temporal scales relevant to applications. The use of these tools drastically reduces the cost and time required to manufacture new materials or to test the reliability of materials by replacing the vast majority of costly process development or tests conducted in laboratories with simulation of those same activities in virtual space. The suite of tools used and developed by the ICMSE team achieves high-fidelity by creating a computational framework across multiple length and time scales, from atoms to parts, thus resulting in integrated multi-scale virtual laboratories. These tools include at the lowest scale first-principle (Quantum Mechanics-based) approaches such as Coupled Cluster methods, Density Functional Theory-based methods, and Path Integral methods. At the next scale, atomistic methodologies such as Molecular Dynamics (Equilibrium or Non-equilibrium) and Monte-Carlo methods are employed. At the mesoscopic scale we are using/developing a variety of tools such as Phase-Field models, the Lattice Boltzmann method, etc. The largest scales are essentially continuum-based and include Finite Element methods (FEM), Finite Difference methods (e.g. Finite Difference Time Domain) or Peridynamics.


Core Team Members:

R. Erdmann (MSE)

K. Muralidharan (MSE)

D. Poirier (MSE)

G. Frantziskonis (CEEM)

E. Madenci (AME)

I. Guven (MSE/AME)

L. Adamowicz (Chemistry)

B. Zelinski (Raytheon Corp./MSE)


Support is currently provided by industry and the Federal Government.

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