Point defect energetics in the ZrNi and Zr2Ni intermetallics

C. S. Moura, Arthur Thompson Motta, N. Q. Lam, L. Amaral

Research output: Contribution to journalConference article

4 Citations (Scopus)

Abstract

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
Volume175-177
DOIs
StatePublished - Apr 1 2001
Event12th International Conference on Ion Beam Modification of Materials - Rio Grande do Sul, Brazil
Duration: Sep 3 2000Sep 8 2000

Fingerprint

Point defects
point defects
Vacancies
Intermetallics
intermetallics
interstitials
energy of formation
antisite defects
Atoms
Defects
energy
configurations
atoms
Molecular dynamics
molecular dynamics
defects
decay

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation

Cite this

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title = "Point defect energetics in the ZrNi and Zr2Ni intermetallics",
abstract = "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.",
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Point defect energetics in the ZrNi and Zr2Ni intermetallics. / Moura, C. S.; Motta, Arthur Thompson; Lam, N. Q.; Amaral, L.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 175-177, 01.04.2001, p. 526-531.

Research output: Contribution to journalConference article

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AU - Lam, N. Q.

AU - Amaral, L.

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N2 - 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.

AB - 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.

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