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DEFECT, SURFACE AND DISPLACEMENT-THRESHOLD PROPERTIES OF ALPHA-ZIRCONIUM SIMULATED WITH A MANY-BODY POTENTIAL

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Original languageEnglish
Pages (from-to)553-565
Number of pages13
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume71
Issue number3
StatePublished - Mar 1995

Abstract

A many-body interatomic potential has been developed for the h.c.p. metal alpha-zirconium using the same methodology as that used by Ackland for alpha-titanium. The repulsive pair part of the potential has been constructed so that the model can be employed for simulating atomic collisions. The favoured self-interstitial configurations are the [112BARO] crowdion and split defects, and they are highly mobile in the basal plane. The energy of surfaces is not strongly dependent on the crystallographic orientation, and the I2 stacking fault on the basal plane is not stable. The displacement threshold energy in a crystal at 0 K exhibits a similar orientation dependence to that computed recently for alpha-titanium by Bacon et al. and has the same minimum of 27.5 eV along the [112BAR0] directions, but the mean value of 55 eV averaged over all orientations is higher than that of 30 eV in titanium.

    Research areas

  • HCP METALS, COMPUTER-SIMULATION, TRANSITION-METALS, INTERATOMIC POTENTIALS, RADIATION-DAMAGE, POINT-DEFECTS, MODEL, DIFFUSION, DYNAMICS, CASCADES

ID: 16872759