Hydrogen and self-interstitial interactions with edge dislocations in Ni: atomistic and elasticity comparisons

TitleHydrogen and self-interstitial interactions with edge dislocations in Ni: atomistic and elasticity comparisons
Publication TypeJournal Article
Year of Publication2008
AuthorsLiu XY, Wang J, Biner SB
Journal TitleModelling and Simulation in Materials Science and Engineering
Volume16
Pages045002
Date PublishedJun
Type of ArticleArticle
ISBN Number0965-0393
Accession NumberISI:000256455400002
Keywordsalloys, EMBEDDED-ATOM-METHOD, FCC METALS, LATTICE-DEFECTS, molecular-dynamics, MOTION, nickel, PLASTIC-DEFORMATION, simulations, SOLUTES
Abstract

The interactions of hydrogen interstitial and self-interstitial with dissociated Shockley partial dislocations in fcc Ni were studied with embedded atom method calculations and the results were compared with those obtained from elasticity solutions. Such cross-correlations are important for efficient and accurate inclusion of the point defects into the dislocation dynamics simulations that are usually based on elasticity theories. The simulations were carried out using a dipole dislocation cell having periodic boundaries. The size effect, tetragonal distortions and the modulus effect were considered in the elasticity analysis. The results indicate that the elasticity solutions compare well with the atomistic results for the regions outside the Shockley partial cores, even though the interaction energies differed by approximately one order of magnitude for these two types of point defects. The range where the elasticity description of the interstitial-dislocation interaction breaks down was identified. In the self-interstitial case, the core reaction with the interstitial was observed, resulting in a larger core interaction range.

DOI10.1088/0965-0393/16/4/045002
Alternate JournalModel. Simul. Mater. Sci. Eng.