Charge-optimized many-body (COMB) potential for zirconium

Noordhoek, Mark J.; Liang, Tao; Lu, Zheming; Shan, Tzu Ray; Sinnott, Susan B.; Phillpot, Simon R.

doi:10.1016/j.jnucmat.2013.06.004

Cited by 25 publications

(15 citation statements)

References 20 publications

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“…However, it underestimates the basal stacking fault energy by a large amount (almost a factor of four). The lattice constants and elastic constants of both the MA [22] and COMB [21] potentials closely match the experimental [24,25] and DFT [26] values. DFT predicts the basal stacking fault energy to be 30 mJ/ m 2 higher than the prismatic stacking fault energy.…”

Section: Interatomic Potentialssupporting

confidence: 73%

“…The formalism, parameters and properties of the MA potential have been described elsewhere [22] as have the details of the COMB potential for Zr [21]. Table 1 summarizes salient properties, and compares experimental values with those predicted by Density Functional Theory (DFT) using the Generalized Gradient Approximation (GGA), the MA potential and the COMB potential; although not used in this study, the EAM potential of Ackland et al [23] (the Ackland potential) and Pasianot and Monti [18] are included in Table 1 for completeness.…”

Section: Interatomic Potentialsmentioning

confidence: 99%

“…As discussed in detail in an earlier paper [21], the generalized stacking fault energy is calculated using the method described by Poty et al [27]. As summarized in Fig.…”

Section: Stacking Fault Energeticsmentioning

confidence: 99%

“…The embedded atom method (EAM) and modified embedded atom method (MEAM) potentials can effectively describe the mechanical properties of many metallic systems [21]. In this paper, we perform deformation simulations of Zr with 2D ½1 1 2 0-and [0 0 0 1]-textured microstructures and the fully 3D microstructure with grains of random orientation.…”

Section: Introductionmentioning

confidence: 99%

“…The 3D polycrystalline model can explore the competition among different deformation modes; there have been no previous simulations of fully 3D microstructures in Zr. The interatomic interactions are described by two different potentials: a Zr EAM potential, fitted by Mendelev and Ackland (MA) [22], and the Zr potential within the third generation Charge Optimized Many Body (COMB) framework [21]. The fidelity of the two potentials in describing the mechanical response of Zr is compared.…”

Section: Introductionmentioning

confidence: 99%

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Deformation processes in polycrystalline Zr by molecular dynamics simulations

Noordhoek

Chernatynskiy

et al. 2015

Journal of Nuclear Materials

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a b s t r a c tMolecular dynamics simulation is used to characterize the deformation behavior of polycrystalline Zr. The predictions of two different potentials, an embedded atom method potential and a charge optimized many body potential are compared. The experimentally observed prismatic dislocations, pyramidal dislocations and twinning behaviors are produced in the simulations of ½1 1 2 0 and [0 0 0 1] textured structures and in fully 3D structure simulations. The relationship between the generalized stacking fault energy and the mechanical properties is discussed. In particular we find that the different shapes of the generalized stacking-fault energy curve for the two different interatomic descriptions of Zr have a significant effect on the deformation mechanisms. The deformation behavior of Zr is compared with analogous simulations of deformation of polycrystalline Mg.

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Section: Interatomic Potentialssupporting

confidence: 73%

Section: Interatomic Potentialsmentioning

confidence: 99%

“…As discussed in detail in an earlier paper [21], the generalized stacking fault energy is calculated using the method described by Poty et al [27]. As summarized in Fig.…”

Section: Stacking Fault Energeticsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations