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Atomic-scale study of compositional and structural evolution of early-stage grain boundary precipitation in Al–Cu alloys through phase-field crystal simulation

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Abstract

Interfacial solute clustering is an essential step preceding grain boundary (GB) precipitation. Both states, i.e., clusters and precipitates, alter the mechanical, chemical, and corrosion properties of materials. Continuum models cannot capture the atomic details of these phenomena, specifically of the transition from clustering to precipitation. We thus use the structural phase-field crystal (XPFC) model to study the compositional and structural evolution during GB clustering in Al–Cu alloys. The results show that the compositional evolution is dominated by solute segregation to lattice defects at the very beginning and then by confined spinodal decomposition along the GBs. The latter leads to a steep increase in the concentration and then the formation of disordered clusters. This structure acts as a precursor for phase nucleation, just like the decomposed solid solution, and Guinier–Preston zones are the precursors of the thermodynamically stable Al2Cu phase in the interior of grains. Two modes of spinodal decomposition are found. (a) On low-angle tilt GBs, spinodal decomposition occurs at the dislocations that constitute the GB. (b) On high-angle tilt GBs, spinodal decomposition takes place inside the entire GB plane. In either case, the structural transition from the disordered low-dimensional precursor states to an ordered phase state takes place following the compositional enrichment. These results shed light on atomic-scale early-stage GB decomposition and precipitation processes in Al–Cu alloys and enrich our knowledge about the coupling effects between compositional and structural evolution during GB phase transformation phenomena.

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Figure 1

taken from Ref. [53]. The polynomial fitting parameters were η = 1.4, χ = 1 and ω = 0.005, while XPFC parameters σMi = 0.6, αi = 0.8, and the reference composition c0 = 0.5

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Acknowledgements

This work was supported by grants from the National Natural Science Foundation of China (Grant Nos. 51531009, 51801237), and the fund of the State Key Laboratory of Solidification Processing in NWPU (SKLSP201827).

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Authors and Affiliations

  1. State Key Lab for Powder Metallurgy, Central South University, Changsha, 410083, Hunan, China

    X. Shuai, H. Mao, Y. Kong & Y. Du

  2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Youyi Western Road 127, Xi’an, 710072, China

    Z. J. Wang

  3. National Key Laboratory of Science and Technology on High-Strength Structural Materials, Central South University, Changsha, 410083, China

    S. Tang

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Shuai, X., Wang, Z.J., Mao, H. et al. Atomic-scale study of compositional and structural evolution of early-stage grain boundary precipitation in Al–Cu alloys through phase-field crystal simulation. J Mater Sci 56, 12700–12715 (2021). https://doi.org/10.1007/s10853-021-06064-0

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