Multiscale Materials Modeling for Nanomechanics

Volume 245 of the series Springer Series in Materials Science pp 441-468


Kinetic Monte Carlo Modeling of Nanomechanics in Amorphous Systems

  • Eric R. HomerAffiliated withDepartment of Mechanical Engineering, Brigham Young University Email author 
  • , Lin LiAffiliated withDepartment of Metallurgical and Materials Engineering, University of Alabama
  • , Christopher A. SchuhAffiliated withDepartment of Materials Science and Engineering, Massachusetts Institute of Technology

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The nanomechanics of amorphous systems span significant time and length scales that are difficult to access. Shear transformation zone (STZ) dynamics is a mesoscale approach that combines the kinetic Monte Carlo (kMC) algorithm with coarse-graining techniques to bridge the relevant time and length scales associated with deformation in these systems. This work discusses the fundamental details of these scale bridging techniques as well as their specific application in the STZ dynamics framework. The modeling framework is applied in various scenarios to demonstrate the versatility of the mesoscale approach. These applications include: (1) simulating the overall deformation behaviors of amorphous metals, (2) investigating the influence of thermomechanical processing by tracking a structural state variable, excess free volume, (3) assessing the nanomechanics that lead to shear banding in amorphous metals, (4) elucidating structural evolution that occurs during nanoindentation, and (5) examining the influence of various microstructural factors that influence the mechanical properties of metallic glass matrix (MGM) composites.