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Computational Design for Advanced Material Development

Nowadays, researchers can create and manufacture advanced materials in only a few years instead of decades. Thanks to computer assistance in a field pioneered at MIT. These sophisticated materials even have been used by mobile phone and space companies in the United States with their revolutionary products.

With a five-year US$7.2 million grant from the Office of Naval Research, eight MIT professors, including one of the area’s inventors, hope to make the domain even more powerful. The MIT researchers will set their sights on steel “because it’s still the material [the world] has studied the lengthiest, so we have the profound fundamental knowledge of its properties,” the principal project investigator Gregory B. Olson, the Thermo-Calc Professor of Practice in the MIT Department of Materials Science and Engineering (DMSE) elaborated.

These fundamental qualities are critical to a growing steel database that determines everything from chemical compositions to the order of process temperatures to design new high-performance steels. The research is part of President Barack Obama’s Materials Genome Initiative’s second phase (MGI), unveiled in 2011.

The MGI is creating “a fundamental database of the factors that drive the assembly of the structures of materials,” similar to how the Human Genome Project “directs the creation of the structures of life,” Olson explained.

The underlying database format for materials is known as “CALPHAD,” devised at MIT in the 1950s and commercialised by the Thermo-Calc firm, which funds Olson’s professorship. According to the MGI website, the goal is to use the MGI database to find, create, and deploy innovative materials twice as fast and at a fraction of the cost of existing methods.

Cybersteel alteration

Nobody realised whether computers could facilitate the design of novel materials in 1985, as per Olson. However, he and his colleagues eventually demonstrated that they could. As a result, cybersteels now have many uses, including 3D-printed steels that revolutionise how naval aircraft components are built.

QuesTek, Olson’s materials design firm, has already employed computational design technologies to qualify cybersteels in naval aviation elements. The Naval Research Office is also interested in producing nonmagnetic steels for ship hulls.

“Submarine detection is dependent on magnetism, so if you can remove the magnetism, you have a new stealth capability,” said Olson, who co-led computational materials design with late MIT professor Morris Cohen in 1985.

Research to go beyond

Antoine Allanore, DMSE professor of metallurgy, will lead the MIT cybersteels project, which will include work on everything from broadening our understanding of molten steels to economic modelling of the new steels, which Elsa A. Olivetti, the Esther and Harold E. Edgerton Career Development Professor in DMSE, will lead.

Another critical area of research is the boundaries between the tiny grains that comprise steel. While the high volume thermodynamics of steel are well documented, “we need to make progress on the thermodynamics of interfaces” — the grain boundaries Olson explained.

  1. Cem Tasan, the Thomas B. King Assistant Professor of Metallurgy in DMSE, and James M. LeBeau, an associate professor in DMSE, will undertake the experimental work. While the theoretical grain boundaries discussion will be done by Christopher A. Schuh, the Danae and Vasilis Salapatas Professor of Metallurgy in DMSE, Jeffrey C. Grossman, the Morton and Claire Goulder and Family Professor in Environmental Systems and head of the Department of Materials Science and Engineering.

Olson and Professor David M. Parks of the Department of Mechanical Engineering will collaborate on early-stage simulations of steel toughening mechanisms. Simulations have always been employed in the last stages of design.

Olson is optimistic about the future. “We have [already] succeeded beyond what I had imagined this technology would be. It’s incredible to see it take off.”


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