Multi-scale computational design of novel hard nanostructured coatings

The goal of the MC2 project entitled “Multiscale Computational-design of novel hard nanostructured Coatings” is to develop new fundamental and technological concepts for the design of novel hard coatings, based on multi-component transition metal nitrides (TMN), with improved performance (hardness, toughness, thermal stability) under service/operation conditions used in the cutting tool industry. The core of the project concerns basic research and lies within the Integrated Computational Materials Engineering (ICME)topical priority; The selected materials under study, namely nanostructured hard coatings, add complimentary applied research character to MC2 by which the project contributes also to the “Design of New Interfaces, Surfaces and Coatings” thematic. The originality of the MC2 project lies in the implementation of an innovative multi-scale computational approach to predict phase stability and elastic properties at the single-crystal level (first-principles calculations) as well as at the polycrystal level (phase-field and kinetic Monte Carlo mesoscopic simulations, effective averaged elastic constants), to tailor the composition, growth morphology and microstructure of Ti-Al-X-N coatings with enhanced properties, where X is an alloying element such as Cr, Ta, Zr or Mo. Our task is to determine new materials, alloying compositions and nanostructural building-blocks that improve the coatings mechanical integrity (hardness, toughness, wear resistance). Due to the fact that MC2 focuses on the control of properties set by industrial needs, it goes beyond standard combinatorial studies and realizes a property-driven research method oriented towards multi-scale data mining.

The present consortium offers a unique opportunity to capitalize on a common research strategy in the covered field by utilizing each partner’s expertise. It puts us in a position to break new grounds in computer-guided design of novel high temperature hard coatings and to ensure knowledge transfer to world leading European industrial end users, as exemplified with SECO Tools AB’s partnership. The complementary expertise of the different partners results in new avenues for fundamental concepts of coating design and shortens the time from concept to product.Hence, the proposal offers means to increase competitiveness of European industry relying on high temperature surface integrity such as the cutting tool industry.


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