Computationally guided composition optimization of Ni50–xFe25Co25Cux for additive manufacturing

Computationally guided composition optimization of Ni50–xFe25Co25Cux for additive manufacturing

International Journal of Mechanical Sciences

10.1016/j.ijmecsci.2025.110151

https://doi.org/10.1016/j.ijmecsci.2025.110151

Asker Jarlöv, Zhiheng Hu, Weiming Ji, Shubo Gao, Yung Zhen Lek, Kwang Boon Desmond Lau, Aditya Ramesh, Boyuan Li, Pei Wang, Mui Ling Sharon Nai, Kun Zhou

molecular dynamics simulations, Calculation of phase diagrams, High-entropy alloy, High-throughput laser powder bed fusion, Strengthening mechanisms

15 March 2025

Jarlöv, A., Hu, Z., Ji, W., Gao, S., Lek, Y. Z., Lau, K. B. D., Ramesh, A., Li, B., Wang, P., Nai, M. L. S., & Zhou, K. (2025). Computationally guided composition optimization of Ni50–xFe25Co25Cux for additive manufacturing. International Journal of Mechanical Sciences, 293, 110151. https://doi.org/10.1016/j.ijmecsci.2025.110151

Additive manufacturing has emerged as a prominent fabrication technology but is hindered by the limited portfolio of printable alloys. Herein, a combination of molecular dynamics simulations, thermodynamic modeling, and high-throughput experiments is used to address this limitation by screening Ni50–xFe25Co25Cux high-entropy alloys for promising candidate materials. The thermodynamic simulations indicate that the printability can be enhanced by increasing the Ni content at the expense of Cu by narrowing the solidification temperature range and suppressing the formation of additional phases, while the atomistic simulations show that the composition is prone to forming Cu-rich atomic-clusters. Based on these insights, crack-free samples were printed using high-throughput laser powder bed fusion. A trend of increasing yield strength with a higher Cu content was observed, which could not be explained by the sample’s microstructural features. Instead, atomistic simulations suggest that the trend is due to the formation of Fe–Cu clusters forming at the grain boundary, which increases the resistance to dislocation slip. The findings present valuable design guidelines for developing computational frameworks to design printable alloys, while highlighting the intertwined nature of chemical composition, atomic ordering, and stacking fault energy

Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)

This research / project is supported by the Agency for Science, Technology and Research - RIE2025 Manufacturing, Trade and Connectivity (MTC) Programmatic Fund. Grant
Grant Reference no. : M24N3b0028

https://oar.a-star.edu.sg/communities-collections/articles/21901

0020-7403

Singapore Institute of Manufacturing Technology