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I - Multiscale Modeling of Grain Boundary Dynamics, Grain Growth and Polycrystal Plasticity


Elizabeth A Holm
(Carnegie Mellon University, USA)
David J. Srolovitz
(University of Pennsylvania, USA)
Fadi Abdeljawad
(Sandia National Laboratories, USA)


The response of polycrystalline materials to various external stimuli, such as mechanical, thermal, and radiation is greatly influenced by grain boundaries (GBs). The role of GBs becomes even more pronounced as the average feature size (i.e., grain size) is reduced into the nanoscale. Here, the challenge is to fundamentally understand how local properties at the atomic scale affect processes and phenomena on large ones (i.e., structure-process-property linkages). How does bonding and crystallography affect grain boundary properties (energy, mobility, defect source/sink efficiency, etc.)? How can we account for anisotropy in GB behavior? How do the differences in grain boundary mobility, energetics, diffusivities affect the evolution of crystallographic texture? How do the distributions of grain boundaries in a material affect its properties? What role do GB triple junctions play in the behavior of GBs and in microstructure evolution? How can the answers to these types of questions be exploited in material design to achieve targeted properties and performance? This symposium is designed to facilitate discussion of these issues and, especially, to address how we can make these scale transitions in a manner that retains the appropriate understanding from the lower levels. Topics of interest include

  • GB dynamical behavior (e.g., mobility, shear coupling, roughening) - from atomistic and mesoscopic perspectives
  • GB migration mechanism sensitive GB equations of motion
  • Polycrystal microstructure evolution
  • GB phase transitions
  • GB solute segregation
  • Point defected-mediated GB processes (e.g., Kirkendall, sintering)
  • GB effects on radiation damage (e.g., point defect sink behavior)
  • Thermal resistance (Kapitza) across GBs (two-temperature models, etc.)

Materials of interest include metals, ceramics, and semiconductors

Invited speakers