Z. K. Liu, The Pennsylvania State University, University Park, PA
Individual phases are the building blocks of microstructures which dictate the performance of advanced materials. Developing efficient approaches in accurately obtaining properties of individual phases is critically important in creating knowledge base for materials design and simulation, and thus promoting the paradigm shift in materials research and development from experimental based knowledge creation to integrated computational-prediction and experimental-validation approaches. In this presentation, our approach integrating first-principles calculations and CALPHAD modeling is presented through calculations of thermodynamic properties (heat capacity, enthalpy, entropy), thermal expansion coefficient, lattice parameters, elastic coefficients, and diffusion coefficients, as a function of temperature and composition. Those properties are further used as guidance in processing design and input data in phase-field simulations of microstructure evolutions in the framework of our Materials Computation and Simulation Environment (MatCASE) [1] and the NSF Center for Computational Materials Design [2].
1. Z.-K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, "An integrated framework for multi-scale materials simulation and design," J. Comput-Aided Mater. Des., Vol.11, 2004, 183–199.
2. Z.-K. Liu and D. L. McDowell, "Center for Computational Materials Design (CCMD) and Its Education Vision," Proceedings Education and Professional Development, Materials Science & Technology 2006,, Cincinnati, Ohio, 2006
Summary: Our approach integrating first-principles calculations and CALPHAD modeling is presented through calculations of thermodynamic properties (heat capacity, enthalpy, entropy), thermal expansion coefficient, lattice parameters, elastic coefficients, and diffusion coefficients, as a function of temperature and composition.
