TY - JOUR
T1 - Adsorption and Surface Diffusion of Metals on α-Al2O3 for Advanced Manufacturing Applications
AU - Biaggne, Austin
AU - Noble, Gregory
AU - Li, Lan
N1 - Publisher Copyright:
© 2021, The Author(s).
PY - 2021/4
Y1 - 2021/4
N2 - The adsorption and diffusion of Mo and Nb adatoms on the α -Al 2 O 3 (0001) surface were explored using density functional theory-based methods. Adsorption energies of Mo and Nb adatoms at minima sites on the surface were determined. Mo and Nb adatoms prefer to adsorb to the same locations on the surface, and larger adsorption energies calculated for Nb compared to Mo indicate that Nb adatom-surface interactions are stronger than Mo. Using minima adsorption sites as initial and final locations for surface diffusion, energy barriers for diffusion were calculated using the nudged elastic band method. Overall, Mo and Nb follow roughly the same diffusion paths. The diffusion pre-factors for Mo and Nb are similar; however, Mo diffusion has a lower energy barrier and thus a larger diffusion coefficient compared with Nb. These results provide insight into the role of surface diffusion of Mo and Nb adatoms during advanced manufacturing processes.
AB - The adsorption and diffusion of Mo and Nb adatoms on the α -Al 2 O 3 (0001) surface were explored using density functional theory-based methods. Adsorption energies of Mo and Nb adatoms at minima sites on the surface were determined. Mo and Nb adatoms prefer to adsorb to the same locations on the surface, and larger adsorption energies calculated for Nb compared to Mo indicate that Nb adatom-surface interactions are stronger than Mo. Using minima adsorption sites as initial and final locations for surface diffusion, energy barriers for diffusion were calculated using the nudged elastic band method. Overall, Mo and Nb follow roughly the same diffusion paths. The diffusion pre-factors for Mo and Nb are similar; however, Mo diffusion has a lower energy barrier and thus a larger diffusion coefficient compared with Nb. These results provide insight into the role of surface diffusion of Mo and Nb adatoms during advanced manufacturing processes.
UR - http://www.scopus.com/inward/record.url?scp=85101601128&partnerID=8YFLogxK
UR - https://scholarworks.boisestate.edu/mse_facpubs/520
U2 - 10.1007/s11837-021-04589-y
DO - 10.1007/s11837-021-04589-y
M3 - Article
SN - 1047-4838
VL - 73
SP - 1062
EP - 1070
JO - JOM
JF - JOM
IS - 4
ER -