@article {226831, title = {Qualitative link between work of adhesion and thermal conductance of metal/diamond interfaces}, journal = {Journal of Applied Physics}, volume = {115}, year = {2014}, pages = {123509}, abstract = {We report Time-Domain ThermoReflectance experiments measuring the Thermal Boundary Conductance (TBC) of interfaces between diamond and metal surfaces, based on samples consisting of [111]-oriented diamond substrates with hydrogen or with sp2 carbon surface terminations created using plasma treatments. In a concurrent theoretical study, we calculate the work of adhesion between Ni, Cu, and diamond interfaces with (111) surface orientation, with or without hydrogen termination of the diamond surface, using first-principles electronic structure calculations based on density functional theory (DFT). We find a positive correlation between the calculated work of adhesion and the measured conductance of these interfaces, suggesting that DFT could be used as a screening tool to identify metal/dielectric systems with high TBC. We also explain the negative effect of hydrogen on the thermal conductance of metal/diamond interfaces.}, author = {Christian Monachon and Georg Schusteritsch and Efthimios Kaxiras and Ludger Weber} }