CALPHAD-Based Integrated Computational Materials Engineering Research for Materials Genomic Design

Abstract

Due to materials genomic databases created by versatile computational tools in thermodynamics and kinetics, CALPHAD (CALculation of PHAse Diagrams) is one of the most important techniques in materials and manufacturing design. The CALPHAD method is neither empirical nor fundamental, but it plays a vital role to bridge engineering and science, industry and academia. 1,2 Evidently, CALPHAD-related models and experiments have been extensively adopted in materials and process design for both alloys and oxides. 2–4 There are three components in the materials innovation infrastructure of the Materials Genome Initiative (MGI) strategy: digital data, computational, and experimental tools. Such an idea can be well reflected in the framework of the modern CALPHAD research. As indicated in Fig. 1, modern CALPHAD modeling is based not only on experimental data but also on the combination of data with atomistic modeling, typically, quantum mechanical calculations. The integration of such techniques further extends spatial and temporal ranges of CALPHAD models. In this way, CALPHAD and its developed databases can be used in other simulation techniques for designing material properties by controlling phases and microstructure evolutions. It should be noted that experiments provide actual data resources for validating and calibrating multiscale simulation and modeling, which is indispensable in the modern CALPHAD infrastructure. Moreover, the amount of experimental needs is inversely proportional to the quality and accuracy of the computational models. Overall, the CALPHAD methodology can leverage various computational techniques to construct the integrated computational materials engineering (ICME) system design tools for materials genomic research. For the TMS 2015 Annual Meeting & Exhibition, 41 research papers were received for the dedicated MGI symposium, ‘‘CALPHAD-Based ICME Research for Materials Genomic Design,’’ sponsored by the Alloy Phases Committee and the Integrated Computational Materials Engineering Committee. Contributed talks covered (I) materials genomic design in engineering applications, (II) CALPHAD database construction and materials genomic data repository, (III) advanced processing and characterization in materials design, and (IV) CALPHADbased ICME model and tool development. Indeed, it is a formidable task for this JOM topic to represent the entire CALPHAD-based ICME research for materials genomic design. However, one may start learning the whole through seeing a part of it presented in this JOM issue. Furthermore, we hope that the MGI symposium during the TMS conference along with these papers housed in the current issue can stimulate more discussions on CALPHAD-based ICME research for materials genomic design. In the current special topic of JOM, three papers are contributed: