Atomistic simulations of point defects in ZrNi intermetallic compounds

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

Research output: Contribution to journalConference articlepeer-review

6 Scopus citations


The properties of point defects, including stable configurations, formation and migration energies, and migration mechanisms, in the ZrNi and Zr2Ni intermetallic compounds were simulated using molecular dynamics and statics, in conjunction with interatomic potentials derived from the Embedded Atom Method. We describe a method to calculate the formation energy of point defects from the program and apply the method to ZrNi and Zr2Ni. The results showed that vacancies are most stable in the Ni sublattice, with formation energy of 0.83 and 0.61 eV in ZrNi and Zr2Ni, respectively. Zr vacancies are unstable in both compounds; they spontaneously decay to pairs of Ni vacancy and antisite defect. The interstitial configurations and formation energies were also calculated, with similar behaviors. In ZrNi, vacancy migration occurs preferentially in the [0 2 5] and [1 0 0] directions, with migration energy 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. In both compounds, the presence of Ni antisite defects decreases the Ni vacancy migration energy by up to a factor-of-three, and facilitates three-dimensional motion.

Original languageEnglish (US)
Pages (from-to)257-264
Number of pages8
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Issue number1-4
StatePublished - Jun 2001
EventComputer Simulation of Radiation Effects in Solids Section B: Beam Interactions with Materials and Atoms - State College, PA, United States
Duration: Jul 24 2000Jul 28 2000

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation


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