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<p>The study employed a conventional stir casting process to prepare AM50 alloy, into which compounds with the same calcium content were separately added, resulting in the fabrication of AM50-Ca<sub>3</sub>N<sub>2</sub> and AM50-CaB<sub>6</sub> composites. Subsequently, the corresponding sheets were obtained through extrusion and heat treatment. The effects of calcium-containing particles on the microstructure and mechanical properties of AM50 materials were investigated through various microscopic characterizations. The theoretical underpinnings of grain refinement in AM50 magnesium alloys were also examined using first-principles calculations. The results of the microscopic characterization indicate that the calcium-containing refiners effectively refine the grain size of the as-cast alloys, thereby enhancing their strength. The minimum grain size for as-cast AM50-CaB<sub>6</sub> was 99.8 μm, representing a reduction to 35.5% of that of as-cast AM50, achieving optimal overall mechanical performance. The interfacial characteristics of CaB<sub>6</sub>(111)/Mg(0001), Ca<sub>3</sub>N<sub>2</sub>(001)/Mg(0001), and AlN(0001)/Mg(0001) interface structures were examined using first-principles simulations in order to examine the heterogeneous nucleation efficiency of these three particles as α-Mg nucleation substrates. The calculation results indicated that the interfacial energies of the three interfaces are − 1.6 J/m<sup>2</sup>, 1.1 J/m<sup>2</sup>, and − 3.5 J/m<sup>2</sup>, respectively. These results suggest that CaB<sub>6</sub> and AlN are effective heterogeneous nucleation sites for α-Mg, in contrast to Ca<sub>3</sub>N<sub>2</sub>.</p>

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Unraveling the role of Ca compounds in regulating the mechanical properties of AM50 magnesium alloy: a combined experimental and first-principles study

  • 期刊论文

  • 发表日期：

    2025年11月10日

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  • Linli Gang,
  • Wei Chen,
  • Wei Qiu,
  • Wen Xie,
  • Lang Gan,
  • Jincheng Huang,
  • Yanjie Ren,
  • Jieci Wang,
  • Maohai Yao,
  • Jian Chen

摘要

The study employed a conventional stir casting process to prepare AM50 alloy, into which compounds with the same calcium content were separately added, resulting in the fabrication of AM50-Ca3N2 and AM50-CaB6 composites. Subsequently, the corresponding sheets were obtained through extrusion and heat treatment. The effects of calcium-containing particles on the microstructure and mechanical properties of AM50 materials were investigated through various microscopic characterizations. The theoretical underpinnings of grain refinement in AM50 magnesium alloys were also examined using first-principles calculations. The results of the microscopic characterization indicate that the calcium-containing refiners effectively refine the grain size of the as-cast alloys, thereby enhancing their strength. The minimum grain size for as-cast AM50-CaB6 was 99.8 μm, representing a reduction to 35.5% of that of as-cast AM50, achieving optimal overall mechanical performance. The interfacial characteristics of CaB6(111)/Mg(0001), Ca3N2(001)/Mg(0001), and AlN(0001)/Mg(0001) interface structures were examined using first-principles simulations in order to examine the heterogeneous nucleation efficiency of these three particles as α-Mg nucleation substrates. The calculation results indicated that the interfacial energies of the three interfaces are − 1.6 J/m2, 1.1 J/m2, and − 3.5 J/m2, respectively. These results suggest that CaB6 and AlN are effective heterogeneous nucleation sites for α-Mg, in contrast to Ca3N2.