Molecular dynamics simulation of radiation-induced amorphization of the ordered compound NiZr[sub 2]
Conference
·
OSTI ID:6901902
- Argonne National Lab., IL (United States) Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
- Argonne National Lab., IL (United States)
- Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
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.
- Research Organization:
- Argonne National Lab., IL (United States)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 6901902
- Report Number(s):
- ANL/MSD/CP-76613; CONF-921101--38; ON: DE93005558; CNN: DMR-8802847
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360106* -- Metals & Alloys-- Radiation Effects
ALLOYS
AMORPHOUS STATE
COMPUTERIZED SIMULATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DYNAMICS
ELASTICITY
FRENKEL DEFECTS
INTERMETALLIC COMPOUNDS
MECHANICAL PROPERTIES
MECHANICS
MOLECULAR STRUCTURE
NICKEL ALLOYS
PHYSICAL RADIATION EFFECTS
POINT DEFECTS
POTENTIALS
RADIATION EFFECTS
SIMULATION
TENSILE PROPERTIES
VACANCIES
ZIRCONIUM ALLOYS
ZIRCONIUM BASE ALLOYS
360106* -- Metals & Alloys-- Radiation Effects
ALLOYS
AMORPHOUS STATE
COMPUTERIZED SIMULATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DYNAMICS
ELASTICITY
FRENKEL DEFECTS
INTERMETALLIC COMPOUNDS
MECHANICAL PROPERTIES
MECHANICS
MOLECULAR STRUCTURE
NICKEL ALLOYS
PHYSICAL RADIATION EFFECTS
POINT DEFECTS
POTENTIALS
RADIATION EFFECTS
SIMULATION
TENSILE PROPERTIES
VACANCIES
ZIRCONIUM ALLOYS
ZIRCONIUM BASE ALLOYS