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Interphase energies of hcp precipitates in fcc metals: A density-functional theory study in Al-Ag
Physical Review B (2010)
  • Daniel Finkenstadt, United States Naval Academy
  • Duane D. Johnson, University of Illinois at Urbana-Champaign
Abstract
Density-functional theory (DFT) calculations of interphase boundary energies relevant to hexagonal-close-packed (hcp) γ-precipitate formation were performed within approximate unit cells that mirror the experimental conditions in face-centered-cubic (fcc) Al-Ag solid solutions. In Al-rich, fcc Al-Ag, γ precipitates are observed to form rapidly with large (300+) aspect ratios even though the Al stacking-fault energy is high (approximately 130 mJ/m2), which should suppress hcp ribbon formation according to standard arguments. Our DFT results show why high-aspect ratio plates occur and why previous estimates based on Wulff construction were orders of magnitude less than observed values. Using DFT, we obtain a Gibbs free-energy diagram that gives the relevant hcp equilibrium precipitate structure occurring at 50 at. % Ag. We derive the critical nucleation parameters for γ-precipitate formation, which require our calculated bulk-driving force for nucleation and interphase boundary energies. From our DFT-based nonequilibrium estimate for precipitation that accounts for growth via coarsening by ledge and edge migrations, we obtain time-dependent aspect ratio that agrees well with experiment. The same energetics and growth model are relevant to other phenomena, such as lath morphology in martensites or island coarsening.
Publication Date
January 1, 2010
Publisher Statement
Copyright 2010 American Physical Society
Citation Information
Daniel Finkenstadt and Duane D. Johnson. "Interphase energies of hcp precipitates in fcc metals: A density-functional theory study in Al-Ag" Physical Review B Vol. 81 Iss. 1 (2010)
Available at: http://works.bepress.com/duane_johnson/38/