mmm2018 Logo mmm2018 Logo mmm2018 Logo

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

  • "Multiscale Modelling of Graphene from Nano to Micron Scales"
  • By Tapio Ala-Nissila, Aalto, Finland
  • "Heterogeneous disconnections nucleation mechanisms during grain boundary migration"
  • By Nicolas Combe, CEMES Toulouse, France
  • "The influence of normal stress on the structural transformation and migration of grain boundaries"
  • By Chuang Deng, University of Manitoba
  • "Quantifying point defect fluxes to interfaces and the role of interface structure"
  • By Shen Dillon, U. Illinois, USA
  • "Formation and shrinkage of grain boundary loops in two-dimensional colloidal crystals"
  • By Roel Dullens, Oxford Univ., UK
  • "Effect of grain boundary structure on its Dynamic Response using Molecular Dynamics"
  • By Saryu Fensin, Los Alamos National Lab
  • "Influence of Solutes at Grain Boundaries on Phase Transformations and Mechanical Response"
  • By Stephen Foiles, SNL, USA
  • "Migration mechanisms of faceted vicinal grain boundaries"
  • By Sherri Hadian, MPIE, Germany
  • "Reverse engineering the kinetics of grain growth"
  • By Carl Krill, U. Ulm, Germany
  • "Atomistic modeling of helium segregation to grain boundaries in tungsten and its effect on de-cohesion"
  • By Enrique Martinez, LANL, USA
  • "Microstructure Stabilization and the Herring Condition"
  • By Jeremy Mason, U. California Davis, USA
  • "Interaction of moving grain boundaries with solutes: bridging time scales between atomistics and continuum"
  • By Yuri Mishin, George Mason U., USA
  • "Recent advances in the Full-Field modeling of microstructural evolutions using a finite-element level set integrated framework"
  • By Daniel Pino Munoz, Mines-Paris Tech, France
  • "A Machine Learning Exploration of Grain Boundary Mobility Mechanisms"
  • By Srikanth Patala, NC State U., USA
  • "Insights into recrystallisation: atomistic simulations of the properties of grain boundaries in heavily deformed material"
  • By Christopher Race, U. Manchester, UK
  • "The effect of strong anisotropic grain boundary energy and mobility on microstructure formation and evolution: mesoscale modeling and simulation"
  • By Brandon Runnels, UCCS, USA
  • "Dislocation-mediated boundary motion, dislocation-boundary interaction, and their effect on the mechanical behavior in fcc materials"
  • By Bob Svendsen, RWTH Aachen, Germany
  • "Grain Boundary Microstates Under Irradiation: A Moment in Time?"
  • By Mitra Taheri, Drexel, USA
  • "New Approaches for Understanding Nanocrystalline Mechanics: Physical Microstructures, Grain Boundary Descriptors and Deformation Mechanisms"
  • By Garritt Tucker, Colorado School of Mines, USA
  • "Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Compounds"
  • By Blas Uberuaga, LANL, USA
  • "Grain Growth at the Nanoscale: The Coupling of Stress and Grain Boundary Motion"
  • By Peter Voorhees, Northwestern U, USA
  • "Energy and dynamics of grain boundaries based on underlying mircrostructure"
  • By Yang Xiang, HKUST, Hong Kong