High-throughput approach for estimation of intrinsic barriers in FCC structures for alloy design

K. V. Vamsi, M. A. Charpagne, T. M. Pollock

Research output: Contribution to journalArticlepeer-review


Generalized stacking/planar fault energy (GSFE/GPFE) curves provide the intrinsic energy barriers (IEBs) for plastic deformation in FCC structures. In this study, we propose a new approach for estimation of these IEBs. A strong correlation between the unstable fault energies and shear modulus on the {111} planes is shown for a large set of pure FCC metals. Interestingly, data from the literature also obeys this correlation for a variety of FCC solid solutions. High-throughput estimation of the IEBs combining these correlations with a diffuse multi-layer fault model for stable fault energies is demonstrated for pure FCC metals and FCC (Ni0.5Co0.5)1-xRux (x=0 to 0.5). Additionally, other important descriptors for alloy design, including critical stresses for slip and twinning, were estimated. This new approach opens avenues for the high-throughput design of multi-principal element alloys (MPEAs) based on the propensity for twinning and deformation pathways.

Original languageEnglish (US)
Article number114126
JournalScripta Materialia
StatePublished - Nov 2021
Externally publishedYes


  • deformation mechanisms
  • FCC solid solutions
  • generalized stacking fault energies
  • High entropy alloys
  • Transformation induced plasticity
  • twinning induced plasticity

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys


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