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Molecular Dynamics Simulation of Radiation-Induced Amorphization of the Ordered Compound NiZr2

Published online by Cambridge University Press:  25 February 2011

R. Devanathan ,
N. Q. Lami ,
P. R. Okamoto  and
M. Meshii
R. Devanathan
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 Dept. of Materials Science and Engineering, Northwestern University, Evanston, IL 60208
N. Q. Lami
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
P. R. Okamoto
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
M. Meshii
Affiliation:
Dept. of Materials Science and Engineering, Northwestern University, Evanston, IL 60208
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Abstract

We have studied the electron irradiation-induced amorphization of the ordered intermetallic compound NizR2 by molecular dynamics simulations in conjunction with embedded-atom potentials. Randomly chosen Frenkel pairs and chemical disorder were introduced into the system in separate processes. In both cases, the energy and volume of the system rose above the corresponding levels of a quenched liquid and the calculated diffraction patterns indicated the occurence of a crystalline-to-amorphous transition. In addition, the average shear elastic constant fell to about 50% of its value in the perfect crystal and the system became elastically isotropie. These results indicate that NiZr2 can be amorphized by chemical disorder as well as Frenkel pairs and are in good agreement with experimental observations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 279: Symposium A – Beam-Solid Interactions–Fundamentals and Applications , 1992 , 511
Copyright
Copyright © Materials Research Society 1993

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