TY - JOUR
T1 - Anisotropy of point defect diffusion in alpha-zirconium
AU - Osetsky, Y. N.
AU - Bacon, D. J.
AU - De Diego, N.
PY - 2002
Y1 - 2002
N2 - Two types of intrinsic defect, i.e., vacancy and self-interstitial atom (SIA), are formed in metals during irradiation with energetic particles. The evolution of defect population leads to significant changes in microstructure and causes a number of radiation-induced property changes. Some phenomena, such as radiation growth of anisotropic materials, are due to anisotropy in the atomic mass transport by point defects. Detailed information on atomic-scale mechanisms is, therefore, necessary to understand such phenomena. In this article, we present results of a computer simulation study of mass transport via point defects in alpha-zirconium. The matrix of self-diffusion coefficients and activation energies for vacancy and SIA defects have been obtained, and different methods of treatment of diffusion have been tested. Molecular dynamics (MD) shows that vacancy diffusion is approximately isotropic in the temperature range studied (1050 to 1650 K), although some preference for basal-plane diffusion was observed at the lower end of the range. The mechanism of interstitial diffusion changes from one-dimensional (1-D) in a (1120) direction at low temperature (<300 K) to two-dimensional (2-D) in the basal plane and, then, three-dimensional (3-D) at higher temperatures.
AB - Two types of intrinsic defect, i.e., vacancy and self-interstitial atom (SIA), are formed in metals during irradiation with energetic particles. The evolution of defect population leads to significant changes in microstructure and causes a number of radiation-induced property changes. Some phenomena, such as radiation growth of anisotropic materials, are due to anisotropy in the atomic mass transport by point defects. Detailed information on atomic-scale mechanisms is, therefore, necessary to understand such phenomena. In this article, we present results of a computer simulation study of mass transport via point defects in alpha-zirconium. The matrix of self-diffusion coefficients and activation energies for vacancy and SIA defects have been obtained, and different methods of treatment of diffusion have been tested. Molecular dynamics (MD) shows that vacancy diffusion is approximately isotropic in the temperature range studied (1050 to 1650 K), although some preference for basal-plane diffusion was observed at the lower end of the range. The mechanism of interstitial diffusion changes from one-dimensional (1-D) in a (1120) direction at low temperature (<300 K) to two-dimensional (2-D) in the basal plane and, then, three-dimensional (3-D) at higher temperatures.
UR - http://www.scopus.com/inward/record.url?scp=0036495195&partnerID=8YFLogxK
U2 - 10.1007/s11661-002-1007-3
DO - 10.1007/s11661-002-1007-3
M3 - Article
AN - SCOPUS:0036495195
SN - 1073-5623
VL - 33
SP - 777
EP - 782
JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
JF - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
IS - 13
ER -