Quantum mechanics bas1ed multiscale modeling of stress-induced phase transformations in iron

A. Lew, K. Caspersen, E. A. Carter, M. Ortiz

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


The ground state crystal structure of Fe, ferromagnetic body-centered cubic (bcc), undergoes a stress-induced martensitic phase transformation to a hexagonally close-packed (hcp) structure. Both bcc and hcp have been observed to coexist over a large range deformations, such that the nonlinearities in the constitutive behavior of each phase need to be included for an accurate description. We present herein a methodology to construct high-fidelity quantum mechanics based nonlinear elastic energy densities, amenable to be included in microstructural optimization procedures like sequential lamination. We use the model to show that the transition pressure (TP) has a strong dependence on relatively small amounts of shear deformation, and to investigate the value of the TP under uniaxial compressions, presumably found in shock-loaded materials. Results hint that more complex deformation patterns may need be present to be consistent with measured experimental values.

Original languageEnglish (US)
Pages (from-to)1276-1303
Number of pages28
JournalJournal of the Mechanics and Physics of Solids
Issue number6
StatePublished - Jun 2006

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


  • Iron
  • Multiscale
  • Phase transformations
  • Pressure
  • Sequential lamination
  • Shear


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