Computation of grain boundary stiffness and mobility from boundary fluctuations.

Conference · Wed Jun 01 00:00:00 EDT 2005

OSTI ID:969123

Hoyt, Jeffrey John; Foiles, Stephen Martin

Grain boundary stiffness and mobility determine the kinetics of curvature-driven grain growth. Here the stiffness and mobility are computed using an analysis of fluctuations in the grain boundary position during molecular dynamics simulations. This work represents the first determination of grain boundary stiffness for a realistic three-dimensional system. The results indicate that the boundary stiffness for a given boundary plane has a strong dependence on the direction of the boundary distortion. The mobility deduced is comparable with that determined in previous computer simulation studies. The advantages and limitations of the fluctuation approach are discussed.

• Research Organization: Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 969123
• Report Number(s): SAND2005-3911C; TRN: US201001%%268
• Resource Relation: Conference: Proposed for presentation at the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005 held May 29-June 3, 2005 in Phoenix, AZ.
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
GRAIN BOUNDARIES
COMPUTERIZED SIMULATION
FLEXIBILITY
FLUCTUATIONS
GRAIN GROWTH
KINETICS
PHASE TRANSFORMATIONS
MOLECULAR DYNAMICS METHOD