MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
First-Principles Calculation of Grain Boundary Excess Volume and Free Volume in Nanocrystalline and Ultrafine-Grained Aluminum
Tokuteru UesugiKenji Higashi
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2013 Volume 54 Issue 9 Pages 1597-1604

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Abstract

We applied first-principles calculations to study the relationship between the grain boundary energy (GBE) and grain boundary excess free volume (BFV) at the tilt grain boundaries in aluminum. GBE increased linearly as the grain BFV increased and the value of the proportionality constant between them, α, was 13.8 GPa for aluminum. The grain boundary elastic energies calculated on the basis of first principles using a dummy boundary as well as the classical elasticity theory were close to the grain boundary energies. We examined the free volume in nanocrystalline and ultrafine-grained materials and proposed a method for estimating GBE using the density of nanocrystalline and ultrafine-grained materials with the proportionality constant α. The GBE of nanocrystalline aluminum fabricated by ball milling and subsequent consolidation was estimated to be comparable to or lesser than that in coarse-grained aluminum.

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© 2013 The Japan Institute of Light Metals
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