We investigated formation and binding energies of di-vacancy in 51 type pure metals with bcc, fcc, and hcp structures to understand the clustering and dissolution of vacancies in metals by means of a comprehensive first-principles study. First, mono- and di-vacancy formation energies as the first (1nn) and second (2nn) nearest neighbor were compared using three typical functionals. Comparing with other Groups, the formation energies of mono- and di-vacancy reach the maximum in Group VI metals whose d-band is half filled. The interaction between two vacancies is attractive in most metals and the energy difference between the 1nn and 2nn configurations is obvious. We predicted the relationships of di-vacancy formation energy with melting temperature and cohesive energy and discussed vacancy clustering and void formation in metals by the binding energy and dissolution energy of vacancies and their clusters. The present work provides the fundamental data of di-vacancy in metals and a theoretical guideline for nuclear materials selection and design.
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