By the same authors

From the same journal

Origin of differences in the excess volume of copper and nickel grain boundaries

Research output: Contribution to journalArticlepeer-review

Full text download(s)

Published copy (DOI)

Author(s)

Department/unit(s)

Publication details

JournalActa Materialia
DateAccepted/In press - 18 Feb 2016
DatePublished (current) - 15 May 2016
Volume110
Number of pages12
Pages (from-to)246-257
Original languageEnglish

Abstract

The excess volume associated with grain boundaries is one of the primary factors driving defect segregation and diffusion which controls the electronic, mechanical and chemical properties of many polycrystalline materials. Experimental measurements of the grain boundary excess volume of fcc metals Cu and Ni have shown a difference of over 40%. The difference in lattice constant between Cu and Ni is only 3%, therefore this substantial difference is currently lacking explanation. In this article we employ a high throughput computational approach to determine the atomic structure, formation energy and excess volume of a large number of tilt grain boundaries in Cu and Ni. By considering 400 distinct grain boundary orientations we confirm that theoretically there is a systematic difference between the excess volumes in the two materials and we provide atomistic insight into the origin of the effect.

Bibliographical note

© 2016 Acta Materialia Inc. Published by Elsevier Ltd

    Research areas

  • Atomistic modeling, Copper, Excess volume, Grain boundaries, Nickel

Discover related content

Find related publications, people, projects, datasets and more using interactive charts.

View graph of relations