TY - JOUR
T1 - Molecular dynamics simulations of a 10keV cascade in β-NiAl
AU - Zhu, Huilong
AU - Averback, R. S.
AU - Nastasi, M.
N1 - Funding Information:
ACKNOWLEDGMENTS The authors are grateful to Dr S. P. Chen and Dr A. F. Voter for assistance with using their EAM potential for NiAl. Discussions with Dr P. Bellon and T. Diaz De La Rubia are also gratefully acknowledged. The research was supported by the DOE, Basic Energy Sciences, at both the University of Illinois (UIUC), under grant DEFG02-91 ER45439, and at Los Alamos National Laboratory. Grants of computer time from the National Energy Research Computer Center at Livermore, CA, the National Center for Supercomputing Applications at UIUC, and the Materials Research Laboratory at UIUC are gratefully acknowledged.
PY - 1995/4
Y1 - 1995/4
N2 - Molecular dynamics computer simulations were employed to investigate defect production, atomic mixing and chemical disordering in β-NiA1 owing to 10keV cascades. The embedded atom potentials of Voter and Chen (1989) were employed. Point defect energies and threshold displacement energies were also obtained. The defect production efficiency for the 10 keV cascade was 0.27, which is somewhat larger than that found in simulations of metals with a F.C.C. structure. No interstitial clustering and very little vacancy clustering were observed. The threshold displacement energy is lowest for Ni atoms recoiling along ⟨100⟩, 34 eV, followed by the ⟨110⟩ ≊54eV, and ⟨111⟩, ≊130eV. The ⟨111⟩ crowd-ion is the stable interstitial defect. The mixing parameter was small, 6.8 Å5/eV. Efficient chemical disordering was nevertheless observed near the centre of the cascade; there the short range order parameter was reduced to 0.24. Statistical methods were developed to follow the atomic structure during the evolution of the cascade and to describe the chemical disorder.
AB - Molecular dynamics computer simulations were employed to investigate defect production, atomic mixing and chemical disordering in β-NiA1 owing to 10keV cascades. The embedded atom potentials of Voter and Chen (1989) were employed. Point defect energies and threshold displacement energies were also obtained. The defect production efficiency for the 10 keV cascade was 0.27, which is somewhat larger than that found in simulations of metals with a F.C.C. structure. No interstitial clustering and very little vacancy clustering were observed. The threshold displacement energy is lowest for Ni atoms recoiling along ⟨100⟩, 34 eV, followed by the ⟨110⟩ ≊54eV, and ⟨111⟩, ≊130eV. The ⟨111⟩ crowd-ion is the stable interstitial defect. The mixing parameter was small, 6.8 Å5/eV. Efficient chemical disordering was nevertheless observed near the centre of the cascade; there the short range order parameter was reduced to 0.24. Statistical methods were developed to follow the atomic structure during the evolution of the cascade and to describe the chemical disorder.
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U2 - 10.1080/01418619508236218
DO - 10.1080/01418619508236218
M3 - Article
AN - SCOPUS:0001392333
SN - 0141-8610
VL - 71
SP - 735
EP - 758
JO - Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
JF - Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
IS - 4
ER -