Open AccessThe effect of impurity niobium on diffusion of self-interstitial atom and self-diffusion by interstitial mechanism in zirconium: an atomistic simulation
Author(s) -
M. Yu. Tikhonchev
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abb2cb
Subject(s) - niobium , self diffusion , diffusion , impurity , atom (system on chip) , zirconium , materials science , effective diffusion coefficient , interstitial defect , mechanism (biology) , zirconium alloy , molecular dynamics , chemical physics , chemistry , thermodynamics , computational chemistry , metallurgy , physics , self service , business , embedded system , marketing , medicine , optoelectronics , quantum mechanics , computer science , organic chemistry , doping , magnetic resonance imaging , radiology
The effect of niobium on diffusion of self-interstitial atom and self-diffusion by interstitial mechanism has been simulated by the molecular dynamics method in zirconium at a temperature up to 1000 K. It has been shown that even a small amount of niobium impurity in the HCP Zr matrix entails significant qualitative and quantitative changes in the diffusion coefficient of a self-interstitial atom and self-diffusion by the interstitial mechanism.