A DCAMM seminar will be presented by
Professor Zi-Kui Lui
Director of the NSF Center for Computational Materials Design (CCMD)
Dept. of Materials Science and Engineering
Pennsylvania State University, USA
Abstract:
The word genome, when applied in non-biological contexts, connotes a fundamental building block toward a larger purpose. The Materials Genome Initiative (MGI) in the USA emphasizes the integration of computational and experimental toolsets in data creation, management, and sharing along with data analysis tools. It is argued that the materials genome is encoded in the language of CALPHAD databases, in which the properties of individual phases are modeled as functions of temperature, composition, and pressure and used for processing and materials design, i.e. with the individual phases based on crystal structures as the building blocks of materials. The future developments in the field are discussed. Furthermore, our newly developed approach in predicting property anomalies is reviewed with thermal expansion as an example. These anomalies represent nonlinear combinations of the properties of individual microscopic config-urations, called microstates. The variation or “mutation” of these microstates with respect to external fields is governed by the entropy of mixing among the stable and metastable microstates, i.e. microstate configurational entropy (MCE), responsible for the critical phenomena and anomalies in individual phases. Our ability to tailor the properties of those individual microstates impacts the design of materials, demanding substantial innovation in infrastructures of data generation, repository, and re-use.
Danish pastry, coffee and tea will be served 15 minutes before the seminar starts.
All interested persons are invited