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 was highlighted in a fascinating presentation given by Dr. Qing Chen of Thermo-Calc Software at the IFAM 2016 conference in Nanjing, China, this September. The presentation discussed the history of CALPHAD and underscored its importance in the larger context 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. The image below includes clickable pictures, so 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 also plays a central role in materials design because it is a bridging technology that can utilise both data from DFT calculations as well as experimental data into predictions for thermodynamics, phase equilibria and diffusion and precipitation kinetics of 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 advances in technology continue to place increasing demands on discovering and optimising new materials, we will rely on computational materials engineering more heavily, and the importance of CALPHAD will only continue to grow
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.