Nanovoid nucleation by vacancy aggregation and vacancy-cluster coarsening in high-purity metallic single crystals

Reina, Celia; Marian, Jaime; Ortiz, Michael

doi:10.1103/physrevb.84.104117

Cited by 51 publications

(29 citation statements)

References 89 publications

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“…Of necessity, continuum models of porous plasticity must either postulate an initial void size and density or rely on a nucleation model in order to compute the initial void size and density. In the present context, void nucleation specifically refers to the onset of plastic cavitation, i.e., to the development of voids of a size such that subsequent growth can take place by dislocation emission (Lubarda et al 2004;Marian et al 2004Marian et al , 2005Ahn et al 2007;Meyers et al 2009;Reina et al 2011).…”

Section: Introductionmentioning

confidence: 99%

HotQC simulation of nanovoid growth under tension in copper

et al. 2011

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We apply the HotQC method of Kulkarni et al. (J Mech Phys Solids 56:1417-1449 to the study of quasistatic void growth in copper single crystals at finite temperature under triaxial expansion. The void is strained to 30% deformation at initial temperatures and nominal strain rates ranging from 150 to 600 K and from 2.5×10 5 to 2.5×10 11 s −1 , respectively. The interatomic potential used in the calculations is Johnson's Embedded-Atom Method potential Johnson (Phys Rev B 37:3924-3931, 1988). The computed pressure versus volumetric strain is in close agreement with that obtained using molecular dynamics, which suggests that inertia effects are not dominant for the void size and conditions considered. Upon the attainment of a critical or cavitation strain of the order of 20%, dislocations are abruptly and profusely emitted from the void and the rate of growth of the void increases precipitously. Prior to cavitation, the crystal cools down due to the thermoelastic effect. Following cavitation dislocation emission causes rapid local heating in the vicinity of the void, which in turn sets up a temperature gradient and results in the conduction of heat away from the void. The cavitation pressure is found to be relatively temperature-insensitive at low temperatures and decreases markedly beyond a transition temperature of the order of 250 K.

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Section: Introductionmentioning

confidence: 99%

HotQC simulation of nanovoid growth under tension in copper

et al. 2011

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“…The second model is the so-called kinetic Ising model [12,41] (or final-initial system energy, as is referred to by Vincent et al [11]). In this model, the activation energy is dependent on the energy difference of the system ij ∆H between the initial i and final states j, as well as a migration energy E m , which is a constant determined by the type of defect-atom exchange.…”

Section: Kinetic Monte Carlo Simulationmentioning

confidence: 99%

“…The order of the cluster expansion is variable, although it is generally restricted by computational considerations to second order [3][4][5][6]8], [12][13][14]. However, it is often advantageous to express the cluster expansion Hamiltonian in terms of an Ising model where the site occupancy variables reflect the nature of the different species involved.…”

Section: Introductionmentioning

confidence: 99%

“…or 'ABV'-in reference to the atomic species involved-, generally express the Hamiltonian as a cluster expansion truncated to first or second nearest neighbor distances [3-5, 7, 8, 11], [12,14]. The order of the cluster expansion is variable, although it is generally restricted by computational considerations to second order [3][4][5][6]8], [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

“…In lattice kinetic Monte Carlo simulations, alloy configurations are generated randomly, typically by direct atom exchange (the so-called 'Kawasaki' dynamics) [1][2][3][4][5], or by (local) vacancy-mediated solute transport [3][4][5][6][7][8][9][10][11][12][13]. The time scale is recovered by using physical jump frequencies that depend on the energies of the configuration before and after the exchange in such a way that detailed balancing holds.…”

Section: Introductionmentioning

confidence: 99%

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A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

Huang

Marian

2016

J. Phys.: Condens. Matter

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We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term 'ABVI', incorporates solute transport by both interstitial defects and vacancies into a mathematically-consistent framework, and thus represents a generalization to the widely-used ABV model for alloy evolution simulations. The Hamiltonian captures the three possible interstitial configurations in a binary alloy: A-A, A-B, and B-B, which makes it particularly useful for irradiation damage simulations. All the constants of the Hamiltonian are expressed in terms of bond energies that can be computed using first-principles calculations. We implement our ABVI model in kinetic Monte Carlo simulations and perform a verification exercise by comparing our results to published irradiation damage simulations in simple binary systems with Frenkel pair defect production and several microstructural scenarios, with matching agreement found.

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A micromechanical model of distributed damage due to void growth in general materials and under general deformation histories

Reina

Weinberg

et al. 2012

Numerical Meth Engineering

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SUMMARYWe develop a multiscale model of ductile damage by void growth in general materials undergoing arbitrary deformations. The model is formulated in the spirit of multiscale finite element methods (FE 2), that is, the macroscopic behavior of the material is obtained by a simultaneous numerical evaluation of the response of a representative volume element. The representative microscopic model considered in this work consists of a space‐filling assemblage of hollow spheres. Accordingly, we refer to the present model as the packed hollow sphere (PHS) model. A Ritz–Galerkin method based on spherical harmonics, specialized quadrature rules, and exact boundary conditions is employed to discretize individual voids at the microscale. This discretization results in material frame indifference, and it exactly preserves all material symmetries. The effective macroscopic behavior is then obtained by recourse to Hill's averaging theorems. The deformation and stress fields of the hollow spheres are globally kinematically and statically admissible regardless of material constitution and deformation history, which leads to exact solutions over the entire representative volume under static conditions. Excellent convergence and scalability properties of the PHS model are demonstrated through convergence analyses and examples of application. We also illustrate the broad range of material behaviors that are captured by the PHS model, including elastic and plastic cavitation and the formation of a vertex in the yield stress of porous metals at low triaxiality. This vertex allows ductile damage to occur under shear‐dominated conditions, thus overcoming a well‐known deficiency of Gurson's model. Copyright © 2012 John Wiley & Sons, Ltd.

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Nanovoid nucleation by vacancy aggregation and vacancy-cluster coarsening in high-purity metallic single crystals

Cited by 51 publications

References 89 publications

HotQC simulation of nanovoid growth under tension in copper

HotQC simulation of nanovoid growth under tension in copper

A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

A micromechanical model of distributed damage due to void growth in general materials and under general deformation histories

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