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Quantum Mechanical based Quality Control

In her role as an R&D specialist in the Modeling and Simulations division at Sandvik Coromant,  Dr. Martina Lattemann, is confronted every day with difficult questions regarding materials
performance.  She works in modeling but has also a top level background in highly sophisticated experimental techniques; for example transmission electron microscopy.   Her expertise places her in a unique position to bridge between theory and experiments.  Early this year Dr. Lattemann and collaborators from the Royal Institute of Technology (KTH) published an article entitled:
“Understanding Quality Control of Hard Metals in Industry ‐ A Quantum Mechanics Approach” in Advanced Theory and Simulations (Adv. Theory Simul. 2, 1900035, (2019)).
 

What is this article about?

–Process and quality controls are essential for industrial production and product developmentFor example, the magnetic saturation of hard metals  such as WC-Co-based cemented carbides,  has been used in the industry to ensure consistency of product properties for decades. The problem is when you need to change or replace your materials.  You will need to change the quality control as well because quality control methods are standardized for the products they were developed for.  In our article we device a way to calculate the weight-specific magnetic saturation of hard metals as a function of the tungsten weight fraction based on quantum mechanical (QM) calculations. However, it is general enough to be applied to basically any material which has a magnetic component.

What is the gain of using quantum mechanics?

–Well, first, the QM description of the binder in cemented carbides does not depend on the specific material. So, if one would be interested in modifying or even replacing the binder phase or the entire composite for something else there is no problem: one can use our description for any material. In a way we have developed a shortcut. By using this QM description one can predict the properties for the specific material without conducting a tremendous amount of expensive and time-consuming experiments usually required to establish an empirical description which was used until now.
How did you develop this theory?
–It was not easy in the beginning. Whenever you need to translate between the real world, the experiment, and your mathematical description, there is some effort  involved. But I would say that good and open communication between industry and academia was needed to be able to discuss and understand how to find a solution to our problem in an efficient way as good understanding of the experiments on the atomic scale was crucial.
Why did you seek this collaboration with KTH?
–In the modeling department, we bridge between the industrial  world and academia. We understood that we needed to collaborate with someone with deeper knowledge to understand our materials beyond just performance improvement to be able develop a quality control that could work for future materials and products.  Also to perform QM calculations one needs computational resources that we do not have at the moment, however, we see the need for it in future as QM calculations will be a growing part in product development.  Our partners at KTH could provide both deeper knowledge and the computational capacity.
You say that to be open is important, but how do you manage that in industry?
–One can explore things that are not material specific for instance, creating methods and models and fundamental understanding. QM calculations are great for searching for physical trends in materials. One can use model systems that are similar to the one your are interested in to gain the necessary understanding and methods that can be used later on for the real material of interest.
It is also important for us as company to be visible. Our clients seek us when they have problems and trust that we have the knowledge and capacity to help them solving their issues. So it is important to show that we work at the frontier and publishing with distinguished scientists is one way.
Are you satisfied with the collaboration?
–Yes, very much. I think there is a change of mentality: a transition towards knowledge based design as opposed to the generation of producing tremendous amount of data that you may not be able to analyze properly and understand their properties in details. Modeling and data analysis are needed to be able to understand trends and most importantly to generate a deep understanding of materials to be able to design them at the atomic level.

 

Dr. Martina Lattemann

R&D specialist in the Modeling and Simulations division at Sandvik Coromant.

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