Oxygen effects on crystal plasticity of Titanium: A multiscale calibration and validation framework

C. Kale, P. Garg, B. Gholami Bazehhour, S. Srinivasan, M. A. Bhatia, P. Peralta, K. N. Solanki

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


This work investigates macroscopic plastic behavior in polycrystalline Ti with varying oxygen concentrations using both experiments and a crystal plasticity finite element framework applied to a representative volume element (RVE) of the microstructure. The proposed multiscale framework makes use of parameters such as critical resolved shear stress (CRSS) ratios obtained from lower length scale first-principle calculations and strain hardening rates obtained from experiments. Generalized stacking fault energy calculations (GSFE) in combination with the Peierls-Nabarro model and a temperature dependent phenomenological description of CRSS were utilized to compute the CRSS ratios for different slip systems in Ti with and without oxygen. Experimentally measured stress-strain responses along the rolling direction for polycrystalline Ti with different oxygen concentrations were used to obtain the strain hardening rates. The crystal plasticity framework was then calibrated using the computed CRSS ratios and the strain-hardening rate for Ti with various oxygen concentrations. The calibrated model was then used to predict the macroscopic response of Ti under different loading conditions and orientations with different oxygen concentrations. Without tuning the fitting parameters for the crystal plasticity framework, we show that the model is able to simulate the experimental responses within the experimental uncertainty. Thus, a systematic calibration procedure is presented to capture the macroscopic homogeneous responses of Ti with various oxygen concentrations.

Original languageEnglish (US)
Pages (from-to)19-32
Number of pages14
JournalActa Materialia
StatePublished - Sep 1 2019


  • Crystal plasticity
  • Density functional theory
  • Oxygen
  • Titanium

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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