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

Susan B. Sinnott
Susan Sinnott
  • Department Head
  • Professor, Materials Science and Engineering and Chemistry
(814) 863-3117
Jorge Sofo
Jorge Sofo
  • Director, Materials Simulation Center
  • Professor of Physics and Materials Science and Engineering
(814) 777-3450