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<p>First-principles calculations were utilized to systematically assess the molten CMAS corrosion resistance of three phosphate ceramics, namely LaPO<sub>4</sub>, La<sub>0.5</sub>Sm<sub>0.5</sub>PO<sub>4</sub>, and SmPO<sub>4</sub>, providing fundamental insights into their performance in high-temperature corrosive environments. The research results indicate that La<sub>0.5</sub>Sm<sub>0.5</sub>PO<sub>4</sub>(1–11) possesses a lower formation ability (<i>H</i><sub><i>formation</i></sub> = -2.62&#xa0;eV) and better structure stability (<i>E</i><sub><i>cohesive</i></sub> = -4.83&#xa0;eV). The ranking of CMAS corrosion resistance for the three types of ceramics is: La<sub>0.5</sub>Sm<sub>0.5</sub>PO<sub>4</sub> &gt; SmPO<sub>4</sub> &gt; LaPO<sub>4</sub>. The reason lies in the larger Griffith separation work (<i>W</i>= -1.74&#xa0;J/m³) and smaller electrostatic attraction (∆<i>V</i> = 0.246&#xa0;eV) of CMAS/GYbPO(1–11), which indicate weaker interfacial bonding, thereby inhibiting the wetting and spreading of molten CMAS. Meanwhile, the lower Fermi level (<i>E</i><sub><i>Fermi</i></sub>=18.13&#xa0;eV) of this interface system further indicates that GYbPO ceramics possess the poorest chemical activity, which also contributes to resisting CMAS corrosion.</p>

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CMAS corrosion resistance of La0.5Sm0.5PO4 ceramic: A first-principles study

  • 期刊论文

  • 发表日期：

    2026年6月29日

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  • Chenguang An,
  • Pengsen Zhao,
  • Xinxin Jiang,
  • Guangyuan Feng,
  • Guangtan Mo,
  • Liling Dan,
  • Bin Peng,
  • Guifa Li,
  • Ping Peng

摘要

First-principles calculations were utilized to systematically assess the molten CMAS corrosion resistance of three phosphate ceramics, namely LaPO4, La0.5Sm0.5PO4, and SmPO4, providing fundamental insights into their performance in high-temperature corrosive environments. The research results indicate that La0.5Sm0.5PO4(1–11) possesses a lower formation ability (Hformation = -2.62 eV) and better structure stability (Ecohesive = -4.83 eV). The ranking of CMAS corrosion resistance for the three types of ceramics is: La0.5Sm0.5PO4 > SmPO4 > LaPO4. The reason lies in the larger Griffith separation work (W= -1.74 J/m³) and smaller electrostatic attraction (∆V = 0.246 eV) of CMAS/GYbPO(1–11), which indicate weaker interfacial bonding, thereby inhibiting the wetting and spreading of molten CMAS. Meanwhile, the lower Fermi level (EFermi=18.13 eV) of this interface system further indicates that GYbPO ceramics possess the poorest chemical activity, which also contributes to resisting CMAS corrosion.