A charge optimized many-body potential for titanium nitride (TiN)

YT Cheng and T Liang and JA Martinez and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 265004 (2014).

DOI: 10.1088/0953-8984/26/26/265004

This work presents a new empirical, variable charge potential for TiN systems in the chargeoptimized many-body potential framework. The potential parameters were determined by fitting them to experimental data for the enthalpy of formation, lattice parameters, and elastic constants of rocksalt structured TiN. The potential does a good job of describing the fundamental physical properties ( defect formation and surface energies) of TiN relative to the predictions of first- principles calculations. This potential is used in classical molecular dynamics simulations to examine the interface of fcc-Ti(0 0 1)/TiN(0 0 1) and to characterize the adsorption of oxygen atoms and molecules on the TiN( 0 0 1) surface. The results indicate that the potential is well suited to model TiN thin films and to explore the chemistry associated with their oxidation.

Return to Publications page