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We carry out density-functional ab initio molecular dynamics (AIMD)simulations of Ti adatom (Tiad) migration on, and descent from, TiN<100>-faceted epitaxial islands on TiN(001) at temperatures T ranging from 1200to 2400 K. Adatom-descent energy-barriers determined via ab initionudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayertransport on TiN(001) occurs essentially exclusively via direct hopping onto alower layer. However, AIMD simulations reveal comparable rates for Tiad descentvia direct-hopping vs. push-out/exchange with a Ti island edge atom for T >=1500 K. We demonstrate that the effect is due to surface vibrations, whichyield considerably lower activation energies at finite temperatures bysignificantly modifying the adatom push/out-exchange reaction pathway.

physical review. b./physical review. b

Effects of surface vibrations on interlayer mass-transport: ab initio  molecular dynamics investigation of Ti adatom descent pathways and rates from  TiN/TiN(001) islands