Ab initio thermodynamics of deposition growth: Surface terminations of TiC(111) and TiN(111) grown by chemical vapor deposition
Artikel i vetenskaplig tidskrift, 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

Författare

Jochen Rohrer

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 82

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Fysik

Drivkrafter

Innovation och entreprenörskap

DOI

10.1103/PhysRevB.82.045415