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

• DOI: 10.1186/s40192-015-0040-1
• Publication Date: 2015-10-20T17:37:15Z
• Authors: Mark A. Tschopp; Shawn P. Coleman; David L. McDowell
• Keywords: 02 engineering and technology; 0210 nano-technology

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.