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<p>Phosphorus tail gas is extremely corrosive as combustion gas. In this work, the corrosion behavior of three austenitic materials was first studied in a simulated atmosphere (PH<sub>3</sub>–H<sub>2</sub>S–O<sub>2</sub>) of phosphorus tail gas after initial purification. The corrosion behavior was further explored using ab initio molecular dynamics simulations. Analysis indicated that severe corrosion occurred under oxygen-free conditions, wherein the deep diffusion of S into the substrate played a critical role in sustaining the corrosion process. The enrichment of P was determined by the presence of surface Ni. The presence of oxygen significantly enhanced corrosion resistance by inhibiting PH<sub>3</sub> and H<sub>2</sub>S dissociation and promoting the formation of chromium-rich oxides, such as Cr<sub>2</sub>O<sub>3</sub> and MnCr<sub>2</sub>O<sub>4</sub>, with this improvement increasing as chromium content rose. However, when Cr content fell below 17&#xa0;wt%, the material surface tended to form (Fe, Cr)<sub>3</sub>O<sub>4</sub> pits or clusters with poor protective properties.</p>

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Experimental Study and AIMD Simulations on the High-Temperature Corrosion Behavior of Austenitic Stainless Steel in Atmospheres Containing PH3 and H2S

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Xujie Zhang,
  • Lingyue Meng,
  • Bin Yang,
  • Mingchuan Zhao,
  • Zhiwei Ge,
  • Liejin Guo

摘要

Phosphorus tail gas is extremely corrosive as combustion gas. In this work, the corrosion behavior of three austenitic materials was first studied in a simulated atmosphere (PH3–H2S–O2) of phosphorus tail gas after initial purification. The corrosion behavior was further explored using ab initio molecular dynamics simulations. Analysis indicated that severe corrosion occurred under oxygen-free conditions, wherein the deep diffusion of S into the substrate played a critical role in sustaining the corrosion process. The enrichment of P was determined by the presence of surface Ni. The presence of oxygen significantly enhanced corrosion resistance by inhibiting PH3 and H2S dissociation and promoting the formation of chromium-rich oxides, such as Cr2O3 and MnCr2O4, with this improvement increasing as chromium content rose. However, when Cr content fell below 17 wt%, the material surface tended to form (Fe, Cr)3O4 pits or clusters with poor protective properties.