Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals

Pär Olsson, Ibrahim Awala, Jacob Holmberg-Kasa, Andreas Krause, Mattias Tidefelt, Oscar Vigstrand, Denis Music

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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.
Original languageEnglish
Article number5032
Number of pages13
Issue number14
Publication statusPublished - 2023 Jul 16

Subject classification (UKÄ)

  • Condensed Matter Physics
  • Materials Engineering
  • Applied Mechanics


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