Atomistic Simulation of Clustering and Annihilation of Point Defects in Molybdenum

Alexey Yanilkin; Zeke Insepov; Genri Norman; Jeff Rest; Vladimir Stegailov

doi:10.4028/www.scientific.net/DDF.323-325.95

Paper Titles

A SIMS Study on Li Diffusion in Single Crystalline and Amorphous LiNbO₃
p.69

²⁶Al Tracer Diffusion in Nominally Undoped Single Crystalline α-Al₂O₃
p.75

Numerical Aspects of Electrodiffusion Problem Based on Nernst-Planck and Poisson Equations
p.81

Study of the Reactive Dynamics of Nanometric Metallic Multilayers Using Molecular Dynamics : The Al-Ni System
p.89

Atomistic Simulation of Clustering and Annihilation of Point Defects in Molybdenum
p.95

Multiscale Modelling of Morphological Evolution of Rough Surface during Superficial, Volume and Evaporation-Condensation Diffusions
p.101

Simulation of Metal/Oxide Interface Mobility: Effects of Mechanical Stresses on Geometrical Singularities
p.109

High Temperature Diffusion Processes at the Metal/Slag Interface
p.115

Modeling of Fractional Diffusion on a Catalytic Particle under Different Flow Conditions
p.121

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Atomistic Simulation of Clustering and Annihilation of Point Defects in Molybdenum

Abstract:

Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.