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Building the Infrastructure for Materials Design Based on Computational Thermodynamics
Zi-Kui Liu
1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA
The building blocks of engineering materials are individual phases. Therefore, the foundational information for materials design is the properties of individual phases as a function of temperature, pressure, composition, and other environmental conditions. The CALPHAD modeling provides such an approach in building those information databases from pure elements to multi-component engineering materials and acts as the foundation for the materials research paradigm driven by computation [1]. With the incorporation of data from first-principles calculations, the robustness and predictability of CALPHAD modeling have been significantly enhanced [2]. Furthermore, based on the tremendous amount of information from first-principles calculations, not only for stable phases, but more importantly also for metastable and in some cases unstable phases, we have further ventured into activities in creating an infrastructure in building information databases covering all experimental, first-principles, estimated, and evaluated data [3]. In this presentation, our approaches will be discussed.
References
1. Z. K. Liu, "A Materials Research Paradigm Driven by Computation," JOM, Vol.61, 2009, 18-20.
2. Z. K. Liu, "First-Principles Calculations and CALPHAD Modeling of Thermodynamics," J. Phase Equilib. Diffus., Vol.30, 2009, 517-534.
3. S. Shang, Y. Wang and Z. K. Liu, "ESPEI: Extensible, Self-optimizing Phase Equilibrium Infrastructure for Magnesium Alloys," S. R. Agnew, N. R. Neelameggham, E. A. Nyberg, W. H. Sillekens, Eds., Magnesium Technology 2010, Seattle, WA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2010, pp. 617-622.
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