185e Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study

185e Adsorption, Absorption, and Diffusion of Carbon Atoms In L1₂-Fe₃Al Surfaces. A Density Functional Theory Study

Gustavo E. Ramirez-Caballero, Materials Science and Engineering Program, Texas A&M University, 3003 TAMU, Universidad Industrial de Santander, College Station, TX 77843 and Perla B. Balbuena, Chemical Engineering, Texas A&M University, 3122, TAMU, College Station, TX 77843-3122.

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.