Journal
INTEGRATING MATERIALS AND MANUFACTURING INNOVATION
Volume 4, Issue 1, Pages -Publisher
SPRINGER HEIDELBERG
DOI: 10.1186/s40192-015-0040-1
Keywords
Tilt grain boundaries; Grain boundary structure; Grain boundary energy; fcc; Molecular dynamics; Copper; Aluminum; LAMMPS; Face-centered cubic
Funding
- US Army Research Laboratory
- National Science Foundation [CMMI-1232878]
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Symmetric 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 (R-2 > 0.99). Some potential applications and uses of this tilt grain boundary dataset in nanomechanics and materials science are discussed.
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