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Title: Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]

Abstract

We have studied the electron irradiation-induced amorphization of the ordered intermetallic compound NiZr[sub 2] 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 occurrence 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 isotropic. These results indicate that NiZr[sub 2] can be amorphized by chemical disorder as well as Frenkel pairs and are in good agreement with experimental observations.

Authors:
 [1]; ;  [2];  [3]
  1. (Argonne National Lab., IL (United States) Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering)
  2. (Argonne National Lab., IL (United States))
  3. (Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering)
Publication Date:
Research Org.:
Argonne National Lab., IL (United States)
Sponsoring Org.:
DOE; USDOE, Washington, DC (United States)
OSTI Identifier:
6901902
Alternate Identifier(s):
OSTI ID: 6901902; Legacy ID: DE93005558
Report Number(s):
ANL/MSD/CP-76613; CONF-921101--38
ON: DE93005558; CNN: DMR-8802847
DOE Contract Number:  
W-31109-ENG-38
Resource Type:
Conference
Resource Relation:
Conference: 16. Material Research Society international symposium on the scientific basis for nuclear waste management fall meeting, Boston, MA (United States), 30 Nov - 5 Dec 1992
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; NICKEL ALLOYS; PHYSICAL RADIATION EFFECTS; ZIRCONIUM BASE ALLOYS; AMORPHOUS STATE; COMPUTERIZED SIMULATION; DYNAMICS; ELASTICITY; FRENKEL DEFECTS; INTERMETALLIC COMPOUNDS; MOLECULAR STRUCTURE; POTENTIALS; ALLOYS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; MECHANICAL PROPERTIES; MECHANICS; POINT DEFECTS; RADIATION EFFECTS; SIMULATION; TENSILE PROPERTIES; VACANCIES; ZIRCONIUM ALLOYS 360106* -- Metals & Alloys-- Radiation Effects

Citation Formats

Devanathan, R., Lam, N.Q., Okamoto, P.R., and Meshii, M. Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]. United States: N. p., 1992. Web.
Devanathan, R., Lam, N.Q., Okamoto, P.R., & Meshii, M. Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]. United States.
Devanathan, R., Lam, N.Q., Okamoto, P.R., and Meshii, M. Tue . "Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]". United States.
@article{osti_6901902,
title = {Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]},
author = {Devanathan, R. and Lam, N.Q. and Okamoto, P.R. and Meshii, M.},
abstractNote = {We have studied the electron irradiation-induced amorphization of the ordered intermetallic compound NiZr[sub 2] 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 occurrence 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 isotropic. These results indicate that NiZr[sub 2] can be amorphized by chemical disorder as well as Frenkel pairs and are in good agreement with experimental observations.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1992},
month = {12}
}

Conference:
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