TY - JOUR
T1 - Point defect energetics in the ZrNi and Zr2Ni intermetallics
AU - Moura, C. S.
AU - Motta, A. T.
AU - Lam, N. Q.
AU - Amaral, L.
N1 - Funding Information:
This work is supported by the National Science Foundation, under grant # INT-9503934, by the National Research Council, CNPq, and by the Coordination for the Improvement of Higher Education Personnel, CAPES, both from Brazil.
PY - 2001/4
Y1 - 2001/4
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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U2 - 10.1016/S0168-583X(00)00535-8
DO - 10.1016/S0168-583X(00)00535-8
M3 - Conference article
AN - SCOPUS:0035302894
SN - 0168-583X
VL - 175-177
SP - 526
EP - 531
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
T2 - 12th International Conference on Ion Beam Modification of Materials
Y2 - 3 September 2000 through 8 September 2000
ER -