**Dynamics of Ti, N, and TiNx (x=1-3) admolecule transport on TiN(001)
surfaces**

DG Sangiovanni and D Edstrom and L Hultman and V Chirita and I Petrov and JE Greene, PHYSICAL REVIEW B, 86, 155443 (2012).

DOI: 10.1103/PhysRevB.86.155443

We use classical molecular dynamics and the modified embedded atom method formalism to investigate the dynamics of atomic-scale transport on a low-index model compound surface, TiN(001). Our simulations, totaling 0.25 mu s for each case study, follow the pathways and migration kinetics of Ti and N adatoms, as well as TiNx complexes with x = 1-3, which are known to contribute to the growth of TiN thin films by reactive deposition from Ti, N-2, and N precursors. The simulations are carried out at 1000 K, within the optimal range for TiN(001) epitaxial growth. We find Ti adatoms to be the highest-mobility species on TiN(001), with the primary migration path involving jumps of one nearest-neighbor distance d(NN) between adjacent fourfold hollow sites along in-plane < 100 > channels. Long jumps, 2d(NN), are also observed, but at much lower frequency. N adatoms, which exhibit significantly lower migration rates than Ti, diffuse along in-plane < 110 > directions and, when they intersect other N atoms, associatively form N-2 molecules, which desorb at kinetic rates. As expected, TiN and TiN3 complexes migrate at even lower rates with complex diffusion pathways involving rotations, translations, and rototranslations. TiN2 trimers, however, are shown to have surprisingly high diffusion rates, above that of N adatoms and almost half that of Ti adatoms. TiN3 motion is dominated by in-place rotation with negligible diffusion.

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