CALPHAD has a long and storied history that is often overlooked in the larger context of materials science. However, with the signing of the Materials Genome Initiative (MGI) by President Obama in 2011, the large-scale initiatives in the EU around Integrated Computational Materials Engineering (ICME), and similar efforts starting in Asia, CALPHAD has been getting more recognition within the Materials Genome community.
This recognition was notably underscored during an enlightening presentation delivered by Dr. Qing Chen of Thermo-Calc Software at the IFAM 2016 conference in Nanjing, China. Dr. Chen’s presentation delved into the historical roots of CALPHAD and emphasized its pivotal role in the realm of computational materials engineering.
The presentation, CALPHAD and Beyond – The True Story of Materials Genome, began by acknowledging the people who have shaped the development of CALPHAD, starting all the way back in 1908 with Gibbs’ work on chemical thermodynamics and continuing until 2011 with President Obama’s historic launch of the Materials Genome Initiative. In the image below you can read about each person’s contribution to the field.
Dr. Chen went on to describe CALPHAD and its many capabilities, as well as its limitations and challenges. He then discussed the role of CALPHAD in the larger context of computational materials engineering. As Dr. Chen stated in his presentation, “CALPHAD is essential to materials genome because it provides the only feasible source of input data for the simulation of materials processing and microstructure evolution in multicomponent systems.”
As shown in the image above, taken from Dr Chen’s presentation, CALPHAD assumes a pivotal role in materials design. It acts as a unifying technology capable of integrating data from Density Functional Theory (DFT) calculations and experimental data to predict thermodynamics, phase equilibria, and diffusion and precipitation kinetics in multicomponent materials. Such predictions, can then be used to provide composition and temperature dependent data as input to other models and codes in an ICME framework that deal with more of the macroscopic behaviour where typically such data are lacking.
As technology continues to advance, imposing ever greater demands on the discovery and optimization of new materials, the reliance on computational materials engineering will inevitably intensify. In this evolving landscape, the significance of CALPHAD will only continue to expand.
To learn more about the history of CALPHAD, read our Historic Note series, which tells the story of CALPHAD through the lens of the people who made the discoveries.
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