Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals

PAT Olsson and I Awala and J Holmberg-Kasa and AM Krause and M Tidefelt and O Vigstrand and D Music, MATERIALS, 16, 5032 (2023).

DOI: 10.3390/ma16145032

In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to the reduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the prediction of the grain size-dependent CTE. This can serve as a modeling tool, e.g., to explore the impact of grain boundary impurity segregation on the CTE.

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