First-principles calculations and experiments of AgAu and microalloyed AgAu systems

Lisen Huang; Kun Zhu; Jianying Yang; Junjie Feng; Hui Xiong; Rong Jiang; Xiaolong Zhou; Lisen Huang; Kun Zhu; Jianying Yang; Junjie Feng; Hui Xiong; Rong Jiang; Xiaolong Zhou

doi:10.3934/matersci.2026015

AIMS Materials Science

2026, Volume 13, Issue 2: 258-281. doi: 10.3934/matersci.2026015

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First-principles calculations and experiments of AgAu and microalloyed AgAu systems

1.
Faculty of Materials Science and Engineering/Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China
2.
School of Physics and Electrical Engineering, Liupanshui Normal University, Liupanshui 553000, China
3.
Panzhihua University, Panzhihua 617000, China

Received: 20 December 2025 Revised: 22 February 2026 Accepted: 11 March 2026 Published: 23 March 2026

Microalloying elements (<1 wt%) are widely used in the steel industry, but their effect on AgAu alloys is still unclear. Therefore, this paper uses first-principles calculations and experimental verification to explore this topic. For first-principles calculations, the formation enthalpy, elastic constants, and mechanical properties of AgAu alloys and microalloyed AgAu systems (doped with Pd, Pt, Ni, Cu, Zn, Ti, Y, Be, Mg, Al, Sr) were calculated. The results show that the AgAu alloys and AgAu-Malloys have thermodynamic and mechanical stability. Doping elements increase the hardness, shear modulus, and Young's modulus of the alloys to varying degrees. Except for Be, other doping elements all reduce the elastic anisotropy index of the alloys to varying degrees. Experimentally, an Ag-16wt%Au-0.5wt%Al alloy was prepared, and the alloy contained Ag, Au, AlAu, and trace amounts of AlAu₂ phases. The experimental hardness value was slightly lower than the calculated value. Energy-dispersive spectrometer (EDS) results proved that the alloy matrix was an Ag(Au, Al) solid solution and the intermetallic phase AlAu was distributed in the matrix. Additionally, trace amounts of the AlAu₂ may be interspersed within the Ag(Au, Al) solid solution. There is a certain mutual verification between the calculation results and experimental results in this article. Therefore, this study provides a new approach to improving the performance of AgAu alloys by doping with microalloying elements.
- first-principles calculations,
- microalloying elements,
- mechanical properties,
- electronic properties
Citation: Lisen Huang, Kun Zhu, Jianying Yang, Junjie Feng, Hui Xiong, Rong Jiang, Xiaolong Zhou. First-principles calculations and experiments of AgAu and microalloyed AgAu systems[J]. AIMS Materials Science, 2026, 13(2): 258-281. doi: 10.3934/matersci.2026015

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Abstract

Microalloying elements (<1 wt%) are widely used in the steel industry, but their effect on AgAu alloys is still unclear. Therefore, this paper uses first-principles calculations and experimental verification to explore this topic. For first-principles calculations, the formation enthalpy, elastic constants, and mechanical properties of AgAu alloys and microalloyed AgAu systems (doped with Pd, Pt, Ni, Cu, Zn, Ti, Y, Be, Mg, Al, Sr) were calculated. The results show that the AgAu alloys and AgAu-Malloys have thermodynamic and mechanical stability. Doping elements increase the hardness, shear modulus, and Young's modulus of the alloys to varying degrees. Except for Be, other doping elements all reduce the elastic anisotropy index of the alloys to varying degrees. Experimentally, an Ag-16wt%Au-0.5wt%Al alloy was prepared, and the alloy contained Ag, Au, AlAu, and trace amounts of AlAu₂ phases. The experimental hardness value was slightly lower than the calculated value. Energy-dispersive spectrometer (EDS) results proved that the alloy matrix was an Ag(Au, Al) solid solution and the intermetallic phase AlAu was distributed in the matrix. Additionally, trace amounts of the AlAu₂ may be interspersed within the Ag(Au, Al) solid solution. There is a certain mutual verification between the calculation results and experimental results in this article. Therefore, this study provides a new approach to improving the performance of AgAu alloys by doping with microalloying elements.

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