Towards A New Paradigm of Materials Research

Traditionally, the field of materials science and engineering has focused on processing materials, characterizing structures, measuring material properties, and establishing processing-structure-property relations to generate materials knowledgebase. Driven by advances in computational science and information technology, we are witnessing a paradigm shift from this empirical approach towards an approach integrating theoretic prediction and experimental validation. This new paradigm puts the computation on an equal foot with processing and characterization of materials.

In this presentation, our recent research activities on computation of thermodynamic and kinetic properties including Gibbs energy, thermal expansion, elastic coefficients, and diffusion coefficients for individual phases will be discussed along with our prediction of interfacial energy and magnetic transitions. These capabilities form the foundation of the National Science Foundation Center for Computational Materials Design (www.ccmd.psu.edu), which will also be briefly introduced in the presentation.