Hydrogen and vacancy clustering in zirconium. (1st January 2016)

• Record Type: Journal Article
• Authors: Varvenne, Céline; Mackain, Olivier; Proville, Laurent; Clouet, Emmanuel
• Is Part Of: Acta materialia. Volume 102(2016)
• Page Start: 56
• Page End: 69
• Publication Date: 2016-01-01
• Subjects: Ab initiocalculations -- Vacancies -- Stacking faults -- Dislocation loops -- Zirconium -- Hydrogen -- Segregation; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2015.09.019
• Languages: English
• ISSNs: 1359-6454

Abstract

Abstract: The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional theory evidence a strong binding of H to small vacancy clusters. The hydrogen effect on large vacancy loops is modeled through its interaction with the stacking faults. A thermodynamic modeling of H segregation on the various faults, relying on ab initio binding energies, shows that these faults are enriched in H, leading to a decrease of the stacking fault energies. This is consistent with the trapping of H by vacancy loops observed experimentally. The stronger trapping, and thus the stronger stabilization, is obtained for vacancy loops lying in the basal planes, i.e. the loops responsible for the breakaway growth observed under high irradiation dose. Graphical abstract: