Adhesion property of AlCrNbSiTi high-entropy alloy coating on zirconium: Experimental and theoretical studies

Experimental scratch tests and first-principles calculations were used to study the adhesion property of AlCrNbSiTi high-entropy alloy (HEA) coatings on zirconium substrate. AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology and scratch tests were carried out to estimate adhesion property of the coatings. Scratch test results indicated that Cr coating have a better adhesion strength than HEA coatings, and HEA coatings showed brittleness. The Special quasi-random structure approach was used to build the HEA models, and the models of the Cr/Zr and HEA/Zr interfaces were employed to investigate the cohesion between the coatings and Zr substrate by first-principles calculations. The calculated interface energies showed that the cohesion between Cr coating and Zr substrate is stronger than HEA coatings. Cr, Nb, and Ti in HEA coating, not Al or Si, bind strongly with Zr. Judged by the calculated elastic constants, low Cr content and high Al content will decrease the mechanical performances of the HEA coatings. This work demonstrates the utility of the combined approach involving first-principles calculations and experimental studies for the development of new HEA coating.