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Wednesday, July 17

Computational Thermodynamics Modeling: Beyond Phase Diagram Calculations

Dongwon Shin, Ph.D., Surface Processing & Mechanics Group, MSTD, Oak Ridge
Materials and Chemistry Seminar Series
10:00 AM — 11:00 AM, Weinberg Auditorium, Building 4500-N
Contact: Adrian Sabau (sabaua@ornl.gov), 865.241.5145

Abstract

Understanding and modeling of thermodynamic phase stabilities have been a central theme of materials science and engineering which has proven valuable from both the scientific and technology perspective. Computational thermodynamic modeling, the so called CALPHAD (CALculation of PHAse Diagram) approach, aims to represent thermodynamic properties for complex phases. The technique permits prediction of the properties of multicomponent systems from constituent subsystems and the critical assessment of data and their incorporation into self-consistent databases. This powerful approach, however, has been misunderstood as a tool whose sole capability is calculating phase diagrams in alloys. In this presentation, the framework of computational thermodynamic modeling will be briefly introduced and diverse case studies, e.g., defect chemistry of complex oxides and electrochemical properties of Li-ion battery materials, will be discussed.