Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach


A simulated annealing (SA) method based on molecular dynamics is employed to reveal atomic structures of asymmetric tilt grain boundaries (ATGBs) in MgO. Σ5 and Σ13 ATGBs with the [001] tilt axis are systematically investigated. The ATGBs after SA simulations dissociate into saw-toothed nanofacets composed of multiple structural units. These nanofacets are lower in GB energy than those obtained from a γ-surface method with structural optimization, demonstrating the importance of SA-based methods for obtaining low-energy structures of ATGBs. For most of the Σ5 ATGBs, the nanofacets consist of only structural units of Σ5 symmetric tilt GBs (STGBs). For the Σ13 ATGBs studied, their nanofacets do not consist of only Σ13 STGBs but always contain non-Σ13 structural units, which probably results from a large difference between the excess volume of Σ13(510) and Σ13(320) STGBs. It is also found that ATGBs have a larger number of metastable structures whose GB energies are close to the lowest energy structure than STGBs, due to the fact that ATGB nanofacets are more tolerant of variation in facet junction, structural units and their arrangement. Consequently, the lowest energy structures have low probabilities of being formed than metastable structures.

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This work was supported by JSPS KAKENHI (Grant No. JP19H05786) and JST-CREST (Grant No. JPMJCR17J1). Atomistic simulations in this work were partially performed using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo.

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Yokoi, T., Kondo, Y., Ikawa, K. et al. Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach. J Mater Sci 56, 3183–3196 (2021).

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