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Title: Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis
Authors: Bhogra, Meha
Ramamurty, U.
Waghmare, Umesh V.
Keywords: Condensed Matter Physics
Fcc Metals
Density Functional Theory
Stacking Faults
Lattice Vibrations
Deformation And Plasticity
Generalized Gradient Approximation
Density-Functional Theory
Issue Date: 2014
Publisher: IoP Publishing Ltd
Citation: Bhogra, M; Ramamurty, U; Waghmare, UV, Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis. Journal of Physics-Condensed Matter 2014, 26 (38), 385402
Journal of Physics-Condensed Matter
Abstract: We present comparative analysis of microscopic mechanisms relevant to plastic deformation of the face-centered cubic (FCC) metals Al, Cu, and Ni, through determination of the temperature-dependent free energies of intrinsic and unstable stacking faults along [1 (1) over bar 0] and [1 (2) over bar 1] on the (1 1 1) plane using first-principles density-functional-theory-based calculations. We show that vibrational contribution results in significant decrease in the free energy of barriers and intrinsic stacking faults (ISFs) of Al, Cu, and Ni with temperature, confirming an important role of thermal fluctuations in the stability of stacking faults (SFs) and deformation at elevated temperatures. In contrast to Al and Ni, the vibrational spectrum of the unstable stacking fault (USF[1 (2) over bar 1]) in Cu reveals structural instabilities, indicating that the energy barrier (gamma(usf)) along the (1 1 1)[1 (2) over bar 1] slip system in Cu, determined by typical first-principles calculations, is an overestimate, and its commonly used interpretation as the energy release rate needed for dislocation nucleation, as proposed by Rice (1992 J. Mech. Phys. Solids 40 239), should be taken with caution.
Description: Restricted Access
ISSN: 0953-8984
Appears in Collections:Research Articles (Umesh V. Waghmare)

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