Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals

Adnan Eghtesad, John D. Shimanek, Shunli Shang, Ricardo Lebensohn, Marko Knezevic, Zi Kui Liu, Allison M. Beesea

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

In the present work, the flow response of polycrystalline Ni as a function of grain size is captured using a crystal plasticity fast Fourier transform (CPFFT) model with a dislocation density (DD) hardening law. In order to increase the robustness of the DD model, two of its parameters that are typically fit to experimental data, the normalized activation energy for overcoming the dislocation glide barrier and the generation rate of dislocation debris at high levels of strain, are obtained from first-principles calculations based on density functional theory (DFT). These parameters are related to stacking fault energy and vacancy formation energy, both of which can be accurately predicted by DFT-based calculations. The present work demonstrates a successful integration of DFT results into the DD hardening law within CPFFT, facilitating parameterization and reducing the uncertainties of calibration to macroscopic flow response.

Original languageEnglish (US)
Title of host publicationZentropy
Subtitle of host publicationTools, Modelling, and Applications
PublisherJenny Stanford Publishing
Pages565-584
Number of pages20
ISBN (Electronic)9781040118566
ISBN (Print)9789815129441
StatePublished - Aug 23 2024

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Physics and Astronomy
  • General Chemistry
  • General Agricultural and Biological Sciences
  • General Biochemistry, Genetics and Molecular Biology
  • General Medicine
  • General Chemical Engineering

Fingerprint

Dive into the research topics of 'Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals'. Together they form a unique fingerprint.

Cite this