TY - GEN
T1 - βSn grain boundary structure and self-diffusivity via molecular dynamics simulation
AU - Sellers, Michael S.
AU - Schultz, Andrew J.
AU - Basaran, Cemal
AU - Kofke, David A.
PY - 2011
Y1 - 2011
N2 - The self-diffusion properties of several βSn symmetric tilt grain boundaries are examined using molecular dynamics simulations. The boundary types examined - (101), (201), (401), (310)-Σ5, and (410) - are chosen from those observed in experiment and from arbitrary Miller planes, giving a variety of tilt angles and interface properties. Planar structure factor and diffusivity profiles for each boundary are computed and a grain boundary width, S GB, is measured from these profiles. Larger diffusive widths (S GB) are exhibited by higher excess potential energy grain boundaries. Diffusivities (DGB) in the directions parallel to the interface plane are computed and activation energies are found with the Arrhenius relation. DGB (as SGBDGB normalized by S GB) is shown to agree well with experiment. We also investigate the anisotropic diffusive behavior of the (401) grain boundary and find that the low energy grain boundary exhibits very low activation energy diffusion, due to the development of diffusive channels.
AB - The self-diffusion properties of several βSn symmetric tilt grain boundaries are examined using molecular dynamics simulations. The boundary types examined - (101), (201), (401), (310)-Σ5, and (410) - are chosen from those observed in experiment and from arbitrary Miller planes, giving a variety of tilt angles and interface properties. Planar structure factor and diffusivity profiles for each boundary are computed and a grain boundary width, S GB, is measured from these profiles. Larger diffusive widths (S GB) are exhibited by higher excess potential energy grain boundaries. Diffusivities (DGB) in the directions parallel to the interface plane are computed and activation energies are found with the Arrhenius relation. DGB (as SGBDGB normalized by S GB) is shown to agree well with experiment. We also investigate the anisotropic diffusive behavior of the (401) grain boundary and find that the low energy grain boundary exhibits very low activation energy diffusion, due to the development of diffusive channels.
KW - βSn boundary structure
KW - Molecular dynamics simulation
KW - Self-diffusivity
UR - https://www.scopus.com/pages/publications/84871258877
M3 - Conference contribution
AN - SCOPUS:84871258877
SN - 9781617829512
T3 - Proceedings of the 2011 - Grand Challenges in Modeling and Simulation Conference, GCMS 2011
SP - 321
EP - 332
BT - Proceedings of the 2011 - Grand Challenges in Modeling and Simulation Conference, GCMS 2011
T2 - 4th Grand Challenges in Modeling and Simulation Conference, GCMS 2011
Y2 - 27 June 2011 through 30 June 2011
ER -