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10.3390/ma18081792
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Article

Influence of Alloying Elements on the Phase Structure, Stress–Strain Behavior, and Fracture Toughness of Ni3Sn: A First-Principles Study

by
Haotian Zhang
1,2,
Jiaoyan Dai
1,*,
Yinwen Cao
1,
Yanjie Zhang
1,
Mingdong Bao
1 and
Yanping Yin
2,*
1
Department of Material and Chemical Engineering, Ningbo University of Technology, 201 Fenghua Avenue, Ningbo 315211, China
2
School of Materials Science and Engineering, Chang’an University, No. 75 Changan, Middle Road, Xi’an 710064, China
*
Authors to whom correspondence should be addressed.
Materials 2025, 18(8), 1792; https://doi.org/10.3390/ma18081792
Submission received: 4 March 2025 / Revised: 6 April 2025 / Accepted: 7 April 2025 / Published: 14 April 2025
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Abstract

Transient liquid-phase bonding (TLPB) enables the low-temperature fabrication of encapsulated solder joints with high-temperature resistance and electromigration resilience; yet, Ni-Sn TLPB joints suffer from brittle fracture due to intermetallic compounds (IMCs). This study investigates the Co, Cu, and Pt alloying effects on Ni3Sn via formation energy, molecular dynamics, and first-principles calculations. Occupancy models of Ni6−xMxSn2 (M = Co, Cu, and Pt) were established, with the lattice parameters, B/G ratios, fracture toughness (KIC), and stress–strain behaviors analyzed. The results reveal that Co enhances fracture toughness and reduces Ni3Sn anisotropy, mitigating microcrack risks, while Cu/Pt introduce antibonding interactions (Cu–Sn and Pt–Sn), weakening the bonding strength. The classical B/G brittleness criterion proves inapplicable in Ni–M–Sn systems due to mixed bonding (metallic/covalent) and the hexagonal structure’s limited slip systems. The Ni6−xCoxSn2 formation improves toughness with a low Co content, supported by an electronic structure analysis (density of states and Bader charges). The thermodynamic stability and reduced molar shrinkage (Ni + Sn → Ni3Sn) confirm Co’s efficacy in optimizing Ni–Sn solder joints.
Keywords: intermetallic compounds; alloying elements; toughness; electronic structure; first-principles calculations intermetallic compounds; alloying elements; toughness; electronic structure; first-principles calculations

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MDPI and ACS Style

Zhang, H.; Dai, J.; Cao, Y.; Zhang, Y.; Bao, M.; Yin, Y. Influence of Alloying Elements on the Phase Structure, Stress–Strain Behavior, and Fracture Toughness of Ni3Sn: A First-Principles Study. Materials 2025, 18, 1792. https://doi.org/10.3390/ma18081792

AMA Style

Zhang H, Dai J, Cao Y, Zhang Y, Bao M, Yin Y. Influence of Alloying Elements on the Phase Structure, Stress–Strain Behavior, and Fracture Toughness of Ni3Sn: A First-Principles Study. Materials. 2025; 18(8):1792. https://doi.org/10.3390/ma18081792

Chicago/Turabian Style

Zhang, Haotian, Jiaoyan Dai, Yinwen Cao, Yanjie Zhang, Mingdong Bao, and Yanping Yin. 2025. "Influence of Alloying Elements on the Phase Structure, Stress–Strain Behavior, and Fracture Toughness of Ni3Sn: A First-Principles Study" Materials 18, no. 8: 1792. https://doi.org/10.3390/ma18081792

APA Style

Zhang, H., Dai, J., Cao, Y., Zhang, Y., Bao, M., & Yin, Y. (2025). Influence of Alloying Elements on the Phase Structure, Stress–Strain Behavior, and Fracture Toughness of Ni3Sn: A First-Principles Study. Materials, 18(8), 1792. https://doi.org/10.3390/ma18081792

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