Nitride Discovery - Creating the Knowledge Base for Hard Coating Synthesis

Project Personnel

Daniel Gall

Principal Investigator

Rensselaer Polytechnic Institute


Sanjay Khare

University of Toledo


Funding Divisions

Civil, Mechanical and Manufacturing Innovation (CMMI)

The objective of this research program is to develop a systematic method to determine the intrinsic physical properties of transition metal nitrides. The project uses a combination of experiments and density functional calculations, to determine intrinsic elastic properties, hardness, and oxidation resistance values for binary nitrides. Stress-free single crystal layers of unexplored nitrides are deposited using ultra-high vacuum reactive sputter epitaxy. Intrinsic mechanical properties and high temperature oxidation rates are measured and directly correlated to results from first-principles calculations. This correlation is used to develop a complete property dataset for all binary transition metal nitrides, and this knowledge is used to develop a quantitative model that relates composition of ternary and off-stoichiometric nitrides to mechanical properties, using both measured and calculated electron density of states and the composition-dependent Fermi level, which determines charge transfer and bond directionality. This project is expected to provide the knowledge that has the potential to transform the multi-billion-dollar hard coating industry with a new coatings design approach.

Designing Materials to Revolutionize and Engineer our Future (DMREF)