(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
AIChE Annual Meeting
2008
2008 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Monday, November 17, 2008 - 6:00pm to 8:30pm
Density functional theory is used to study the adsorption, absorption, and diffusion of carbon atoms in L12-Fe3Al surfaces. The carbon atoms prefer to locate in certain positions characterized by strong bond energies between carbon and iron atoms. Such strong adsorption determines the formation of carbon structures such as graphite at high concentration of carbon on the surface. The presence of carbon atoms on the surface induces lattice deformations that facilitate the diffusion of carbon inside the surface.