Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals)

David L Mcdowell,Shawn P Coleman,Mark A Tschopp

doi:10.1186/s40192-015-0040-1

Abstract

AbstractSymmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in a classical molecular dynamics code with in-plane grain boundary translations and an atom deletion criterion. The following dataset (NIST repository, http://hdl.handle.net/11256/358) contains atomic coordinates for minimum energy grain boundaries in three-dimensional periodic simulation cells, facilitating their use in future simulations. This grain boundary dataset is used to show the relative transferability of grain boundary structures from one face-centered cubic system to another; in general, there is good agreement in terms of grain boundary energies (R2 > 0.99). Some potential applications and uses of this tilt grain boundary dataset in nanomechanics and materials science are discussed.

Highlights

The bulk properties of polycrystalline materials are heavily influenced by atomic details associated with the crystallography of the grains and the structure of grain boundaries [1]
While one route to achieving an improvement to the properties of polycrystalline materials is to engineer the texture of the material, another route that is being increasingly explored is to engineer the distribution of special grain boundaries in the polycrystal. This latter technique is motivated by the fact that different atomic structures at the grain boundary often lead to different properties or responses
Grain boundary (GB) engineering has largely referred to increasing the number of low-Σ boundaries [3], e.g., increasing the number of coherent twin boundaries [4], which have properties that differ significantly from general high-angle grain boundaries

Summary

Introduction

The bulk properties of polycrystalline materials are heavily influenced by atomic details associated with the crystallography of the grains and the structure of grain boundaries [1]. The objective of this data descriptor article is to provide and describe datasets for minimum energy (, , ) symmetric and (Σ3, Σ5, Σ9, Σ11, Σ13) asymmetric tilt grain boundaries in Cu and Al [27], which have been previously used to explore structure-energy relationships [28,29,30,31] as well as dislocation nucleation at the grain boundary [32,33,34,35,36,37].

Results

Conclusion