Abstract
The initial stages of debonding at hard-particle interfaces during rupture is relevant to the fracture of most structural alloys, yet details of the mechanistic process for rupture at the atomic scale are poorly understood. In this study, we employ molecular dynamics simulation of a spherical Al2Cu θ precipitate in an aluminum matrix to examine the earliest stages of void formation and nanocrack growth at the particle-matrix interface, at temperatures ranging from 200–400 K and stresses ranging from 5.7–7.2 GPa. The simulations revealed a three-stage process involving (1) stochastic instantaneous or delayed nucleation of excess free volume at the particle-matrix interface involving only tens of atoms, followed by (2) steady time-dependent crack growth in the absence of dislocation activity, followed by (3) dramatically accelerated crack growth facilitated by crack-tip dislocation emission. While not all three stages were present for all stresses and temperatures, the second stage, termed lattice-trapped delamination, was consistently the rate-limiting process. This lattice-trapped delamination process was determined to be a thermally activated brittle fracture mode with an unambiguous Arrhenius activation energy of 1.37 eV and an activation area of 1.17 Å2. The role of lattice-trapped delamination in the early stages of particle delamination is not only relevant at the high strain-rates and stresses associated with shock spallation, but Arrhenius extrapolation suggests that the mechanism also operates during quasi-static rupture at micrometer-scale particles.
Highlights
Void nucleation is the first step towards fracture in many different contexts, including quasi-static tearing, dynamic spall, creep rupture, irradiation creep, and wear debris generation
Our findings indicate that void nucleation may be rate limited by the kinetics of crack growth processes rather than the kinetics of crack nucleation
We consider void nucleation at θ-particles in an face-centered cubic (FCC) Al matrix. θ is the thermodynamically stable intermetallic phase of the Al-Cu system and is commonly observed in Al-Cu-copper alloys (e.g., 2xxx series) in the overaged condition [34]. θ-particles have a composition of Al2 Cu and a body-centered tetragonal C16 crystal structure
Summary
Void nucleation is the first step towards fracture in many different contexts, including quasi-static tearing, dynamic spall, creep rupture, irradiation creep, and wear debris generation. We focus on the earliest stages of void nucleation via particle delamination. Subsequent to nucleation, these voids grow until they induce fracture. While many studies have employed continuum models, such as finite element modeling [2,3,4,5], to evaluate the process of void nucleation, the atomistic mechanisms governing nucleation are less well studied. Since void nucleation begins at the nanoscale, it is intrinsically an atomistic process [6]
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