A proposal for an unusually stiff and moderately ductile hard coating material: Mo2BC

The elastic properties of Mo2BC were studied using ab initio calculations. The calculated bulk modulus of 324 GPa is 45% larger than that of Ti0.25Al0.75N and 14% smaller than that of c-BN, indicating a highly stiff material. The bulk modulus (B) to shear modulus (G) ratio is 1.72 at the transition from brittle to ductile behaviour. This, in combination with a positive Cauchy pressure (c(12)-c(44)), suggests moderate ductility. When compared with a typical hard protective coating such as Ti0.25Al0.75N (B = 178 GPa; B/G = 1.44; negative Cauchy pressure), Mo2BC displays considerable potential as protective coating for metal cutting applications. In order to test this proposal, Mo2BC thin films were synthesized using dc magnetron sputtering from three plasma sources on Al2O3(0001) at a substrate temperature of similar to 900 degrees C. The calculated lattice parameters are in good agreement with values determined from x-ray diffraction. The measured Young's modulus values of similar to 460 +/- 21 GPa are in excellent agreement with the 470 GPa value obtained by calculations. Scanning probe microscopy imaging of the residual indent revealed no evidence for crack formation as well as significant pile-up, which is consistent with the moderate plasticity predicted. The apparent contradiction between moderate ductility on the one hand and indentation hardness values of 29 GPa can be understood by considering the electronic structure particularly the extreme anisotropy. The presence of stiff Mo-C and Mo-B layers with metallic interlayer bonding enables this intriguing and unexpected property combination.