期刊
ACTA MATERIALIA
卷 199, 期 -, 页码 63-72出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2020.08.022
关键词
Grain Boundary; Segregation; Thermodynamics; Atomistic modeling; Fowler-Guggenheim isotherm
资金
- US Department of Energy, Office of Basic Energy Sciences [DE-SC0020180]
- U.S. Department of Energy (DOE) [DE-SC0020180] Funding Source: U.S. Department of Energy (DOE)
Solute segregation at grain boundaries (GBs) is known to have a profound impact on material properties, and as such is becoming routinely used as an element in alloy design. Beyond the dilute limit, the extent of solute GB segregation is known to be concentration dependent. Using hybrid Monte Carlo/Molecular Statics simulations of Mg segregation in Al, we decouple the two contributions to this composition dependence: (i) spectrality of atomic environments at the boundary and (ii) solute-solute interactions. Although only contribution (ii) is typically considered in the literature, we argue that both contributions are equally important to understand concentration dependence and correctly quantify GB solute segregation in a binary alloy. Finally, a thermodynamic segregation isotherm is outlined that accounts for both the spectrality of grain boundary sites and solute-solute interactions. Unlike classical isotherms like those of McLean or Fowler-Guggenheim, which can be successfully fitted to GB segregation data only over a limited range of composition and temperature, our proposed model is shown to be accurate across the composition-temperature space. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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