Ab initio thermodynamics of deposition growth: Surface terminations of TiC(111) and TiN(111) grown by chemical vapor deposition
Journal article, 2010

We present a calculational method to predict terminations of growing or as-deposited surfaces as a function of the deposition conditions. Such characterizations are valuable for understanding catalysis and growth phenomena. The method combines ab initio density-functional-theory calculations and experimental thermodynamical data with a rate-equations description of partial pressures in the reaction chamber. The use of rate equations enables a complete description of a complex gas environment in terms of a few, (experimentally accessible) parameters. The predictions are based on comparisons between free energies of reaction associated with the formation of surfaces with different terminations. The method has an intrinsic nonequilibrium character. In the limit of dynamic equilibrium (with equal chemical potential in the surface and the gas phase) we find that the predictions of the method coincide with those of standard ab initio based equilibrium thermodynamics. We illustrate the method for chemical vapor deposition of TiC (111) and TiN (111), and find that the emerging termination can be controlled both by the environment and the growth rate.

nial(110)

catalysis

adhesion

nb/al2o3

microstructure

adsorption

coatings

reactivity

epitaxial-growth

interfaces

Author

Jochen Rohrer

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 82 4

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Physical Sciences

Driving Forces

Innovation and entrepreneurship

DOI

10.1103/PhysRevB.82.045415

More information

Created

10/7/2017