Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten

ABSTRACT

The configuration, slipping and rotation of self-interstitial atoms cluster along <111> crystal orientation with different sizes in a tungsten are investigated systematically with molecular dynamics. It is found that (I) the SIA clusters with high symmetry are always favoured; (II) the SIA clusters can undergo one-dimensional fast migration along <111> direction, and their migration barriers are no more than 0.07 eV, which is expected due to the strong interaction in the SIA clusters; (III) the rotation energy barriers of the SIA clusters are rather high and they are basically positively correlated with the size of the cluster. For example, the reorientation barrier is 0.66 eV for 1 SIA, 1.2–1.8 eV for SIA_n (2 ≤ n ≤ 5) clusters and over 2.7 eV for SIA_n (6 ≤ n ≤ 7) clusters. Compared with slipping of SIA clusters, is an infrequent event, especially for larger SIAs cluster, the vast majority SIAs cluster would have already recombination with vacancies or annihilates at surface and grain boundary through slipping before rotation, which explained that there are very low density of SIAs cluster found in the experiment.

KEYWORDS:

• Tungsten
• SIA cluster
• stability
• migration
• reorientation

ORCID

Jinlong Wang http://orcid.org/0000-0003-4662-927X

Additional information

Funding

This work is supported by the National Natural Science Foundation of China [grant number 11705157] and the Ninth Group of Key Disciplines in Henan Province [grant number 2018119]. Jinlong Wang acknowledges support from the Project Plan of Key Scientific Research of Henan Province [grant number 17A140027] and the Science and Technology Project of Henan Province, China [grant number 182102310884].