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

By Mark A. Tschopp, S. Coleman, David L. McDowell. Integrating Materials and Manufacturing Innovation, 2015

187 citations recorded by the source corpus.

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 (R2 > 0.99). Some potential applications and uses of this tilt grain boundary dataset in nanomechanics and materials science are discussed.

Subfields: Aerospace Engineering, Materials Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/3c54ee2f4ee18128227b2e9be2060de7f50ea4e2

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Citations in the corpus

Grain boundary properties of elemental metals (2019, methodology): “The efficient search scheme proceeds by applying rigid body ranslation [37] of two grains to each type GBs and performing a tatic calculation for each translation vector.”