Relationship Between Structure and Energy of Symmetric Tilt Grain Boundaries in Ag and Ni

A Ayadi and H Laib and O Khalfallah, ACTA PHYSICA POLONICA A, 138, 528-532 (2020).

DOI: 10.12693/APhysPolA.138.528

The objective of this study is to obtain the correlation between energy and structure of symmetric tilt grain boundaries (STGB) around a 100 axis in Ag and Ni. The atomic simulations use LAMMPS, a parallel molecular dynamics code, with the embedded atom model potential (EAM) to calculate the energies of 200 grain boundaries in FCC bicrystals of Ag and Ni. The results show a similar variation in energy as a function of misorientation for the two metals. This variation has energy minima for Sigma 5 and Sigma 13 boundaries. The grain boundaries structures, described by the structural units model, are of two types. Simple types for the STGB Sigma 5 and Sigma 13 are generally associated with low energies and a complex type for the STGB Sigma 65 is associated with high energies. A pairwise comparison of grain boundary energy (Ag vs. Ni) shows a correlation between the grain boundary energy and shear modulus which is consistent with the Read and Shockley model

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