CRSS determination combining ab-initio framework and Surrogate Neural Networks

Daegun You, Orcun Koray Celebi, Ahmed Sameer Khan Mohammed, Diab W. Abueidda, Seid Koric, Huseyin Sehitoglu

Research output: Contribution to journalArticlepeer-review


Critical Resolved Shear Stress (CRSS), fundamentally linked to the dislocation glide stress, is a crucial measure in dictating plastic deformation in metallic materials. A recent ab-initio predictive model for dislocation glide stress in Face-Centered Cubic (FCC) materials is developed which accurately predicts available experimental data, considering the anisotropic continuum energy, the atomistic misfit energy, and the minimum energy path for the intermittent motion of Shockley partials. The CRSS of a material is predominantly controlled by six parameters, namely, lattice constant, unstable/stable stacking-fault energies, and three anisotropic elastic constants for cubic materials, which are inputs to the predictive model. In this work, a large material dataset is produced incorporating properties of real materials and generating hypothetical combinations, subsequently calculating the CRSS for each combination using the predictive model. The hypothetical combinations of properties are employed to train a machine learning-based Surrogate Neural Network (SNN), and the ones of real materials are utilized to validate the SNN model yielding a 94% accuracy for 1,033 materials. The generated dataset is used to unravel the sensitivity of each material parameter to the predicted CRSS establishing a general trend for the FCC materials for the first time guiding the field in achieving superior mechanical properties.

Original languageEnglish (US)
Article number103524
JournalInternational journal of plasticity
StatePublished - Mar 2023


  • Critical stress
  • Dislocations
  • Machine learning
  • Surrogate Neural Network
  • Wigner-Seitz cell

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering


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