Removing cobalt from Hard Metals

• Name: Removing cobalt from Hard Metals
• EuroHPC machine used: LUMI
• Topic: Physical sciences, Chemical sciences, Materials engineering

Overview of the project

Cobalt (Co) is the key constituent of hard metal composites that are indispensable for advanced machining tools. However, the main driving forces for Co substitution are potential health hazards, uncertainties associated with the location of Co deposits, and rising prices due to demand in competing applications. In addition the need for increased sustainability and efficiency requires a wider application of computer-driven materials design. The project intends to combine quantum mechanical computations and a machine-learned atomic cluster expansion (ACE) to obtain detailed understanding of the ternary system Co-W-C at the atomic scale. ACE is employed in large-scale molecular dynamics and Monte Carlo simulations to study thermodynamic, kinetic and mechanical properties relevant to real applications. The results will provide crucial insights into the uniqueness of cobalt as a binder material, which is still not fully understood, and facilitate search for an alternative material.

How did EPICURE support the project and what were the benefits of the support?

EPICURE provided support for the deployment of software packages, such as VASP, LAMMPS and PACEmaker code, to enhance ensuring smooth functioning of the workflows for automated ACE parametrization. Furthermore, EPICURE support helped the project save time in their work.