Point defect energetics in the ZrNi and Zr2Ni intermetallics

C. S. Moura, A. T. Motta, N. Q. Lam, L. Amaral

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4 Scopus citations


A systematic study of the properties of point defects has been conducted in the ZrNi and Zr2Ni intermetallic compounds using molecular dynamics. These properties include the stable defect configurations, formation and migration energies, and vacancy migration mechanisms. Zr vacancies (interstitials) are unstable in both compounds; they spontaneously decay to pairs of Ni vacancy (interstitial) and antisite defect. The stable Ni vacancies have formation energies of 0.83 and 0.61 eV in ZrNi and Zr2Ni, respectively. In ZrNi, vacancy migration occurs preferentially in the [0 2 5] and [1 0 0] directions, with migration energies of 0.67 and 0.73 eV, respectively, and is essentially a two-dimensional process, in the (0 0 1) plane. In Zr2Ni, vacancy migration is one-dimensional, occurring in the [0 0 1] direction, with a migration energy of 0.67 eV. The stable interstitial configurations for both compounds consist of a Ni atom lying on the (0 0 1) plane between two out-of-plane nearest-neighbor Zr atoms.

Original languageEnglish (US)
Pages (from-to)526-531
Number of pages6
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
StatePublished - Apr 2001
Event12th International Conference on Ion Beam Modification of Materials - Rio Grande do Sul, Brazil
Duration: Sep 3 2000Sep 8 2000

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation


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