Intermetallic phase formation in Al-Si-Zr alloys during hot isostatic pressing revealed by experiments and molecular dynamics

Roy, Ankit; Kalsar, Rajib; Haag IV, James V.; Joshi, Vineet V.

doi:10.1016/j.jallcom.2025.182608

Intermetallic phase formation in Al-Si-Zr alloys during hot isostatic pressing revealed by experiments and molecular dynamics

Journal Article · Mon Jul 28 00:00:00 EDT 2025 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2025.182608· OSTI ID:3014260

^[1]; Kalsar, Rajib ^[1]; Haag IV, James V. ^[1]; ^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Understanding phase transformations at alloy interfaces is critical for the design of advanced structural materials. Here, in this study, we investigate the formation mechanisms of the Al₂SiZr intermetallic phase in the Al-Si-Zr system under hot isostatic pressing (HIP) using molecular dynamics (MD) simulations and thermodynamic analysis. A unique aspect of our approach in MD involves the replacement of a disordered Al₂SiZr stoichiometry with an ordered phase at the Al-Zr interface once HIP results in the desired Al₂SiZr stoichiometry, allowing us to compute the total energetic cost of transformation by accounting for both formation energies and diffusion barriers. Diffusion coefficients and activation energies, extracted across a range of temperatures, reveal that HIP substantially enhances atomic mobility, creating favorable stoichiometry for phase evolution. Our results show that Al₂SiZr phase formation is kinetically unfavorable at lower temperatures but becomes feasible when the thermodynamic driving energy surpass a critical energy threshold.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 3014260

Report Number(s):: PNNL-SA--212791

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Vol. 1037; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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