Computational Materials

computational materials science

Imagine inventing the materials of tomorrow at the atomic level, or testing and analyzing the properties of materials that don't yet exist. Computational materials science is one of the most rapidly developing and exciting fields in materials science, made possible by the revolutionary advances that have been made in computer processing speed and memory capacity. This emerging field has far reaching implications and the potential to revolutionize virtually every aspect of materials science and engineering.

Computational Materials Design at Penn State 

Penn State in cooperation with the National Science Foundation and Georgia Tech have developed the Center for Computational Materials Design (CCMD). The CCMD develops long-term partnerships with industry and government in the emerging technology of materials design. The CCMD is exploring methods for development of materials property databases and extend systems engineering design methods to design materials with the optimal functionality for each application. Additionally, the research group for Modeling Materials Microstructure (MMM) conducts research focused on modeling the thermodynamics and kinetics of phase transformations and microstructure evolution in bulk and thin films using mesoscale computer simulation techniques such as phase-field models and microscopic master equations.  

More Information

Center for Computational Materials Design, Materials Research Institute

Modeling Materials Microstructure (MMM)

Research Experts

Allison Beese
Allison Beese
  • Assistant Professor of Materials Science and Engineering
(814) 865-1523
Long-Qing Chen
Long-Qing Chen
  • Hamer Professor of Materials Science and Engineering,
  • Engineering Science and Mechanics, and Mathematics
(814) 863-8101
Ismalia Dabo
Ismaila Dabo
  • Assistant Professor of Materials Science and Engineering
(814) 867-4886
Tarasankar DebRoy
Tarasankar DebRoy
  • Professor of Materials Science and Engineering
(814) 865-1974
Qiang Du
Qiang Du
  • Verne Willaman Professor of Mathematics
  • Professor of Materials Science and Engineering
(814) 865-3674
Kristen Fichthorn
Kristen Fichthorn
  • Merrell R. Fenske Professor of Chemical Engineering
  • Professor of Physics
(814) 863-4807
venkat gopalan
Venkatraman Gopalan
  • Professor of Materials Science and Engineering and Physics
  • Associate Director, Center for Optical Technologies
(814) 865-2910
Zi-Kui Liu
  • Professor of Materials Science and Engineering
(814) 865-1934
Evangelos Manias
Evangelos Manias
  • Professor of Materials Science and Engineering
(814) 863-2980
John Mauro
John Mauro
  • Professor of Materials Science and Engineering
(814) 865-2130

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