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<p>Ti–V–Fe–Mn body-centered cubic (BCC) solid solution alloys arouse extensive interests due to the superb hydrogen storage capacity. Understanding phase equilibrium that involves BCC phase is important when designing hydrogen storage materials. However, a reliable thermodynamic description of Ti–V–Fe–Mn system is lacking. To support thermodynamic modeling, ab initio calculations were conducted to determine formation enthalpies of the σ and C14 Laves phases. The phase equilibria of Ti–V–Fe alloys at 1273&#xa0;K and Ti–V–Mn alloys at 1273, 1323 and 1373&#xa0;K were investigated to elucidate the relationship between the BCC and C14 Laves phases. The thermodynamic parameters for the Ti–V–Fe system were revised. The thermodynamic description of the Ti–V–Mn system was established for the first time. Additionally, the V–Mn and V–Fe–Mn systems were thermodynamically reassessed for ensuring consistency in the σ phase model. The computed results were comprehensively compared with experimental data, validating that model parameters were reliable. Furthermore, the thermodynamic database for the Ti–V–Fe–Mn system was adopted for predicting phase constitutions of as-cast hydrogen storage alloys, further demonstrating the practical applicability and reliability of the model parameters.</p>

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Experimental investigation and thermodynamic modeling of Ti–V–Fe–Mn hydrogen storage alloy system

  • 期刊论文

  • 发表日期：

    2025年8月20日

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  • Can-sheng Yu,
  • Cheng-yang Ma,
  • Wei-sen Zheng,
  • Yan-lin He,
  • Jiang Wang,
  • Guo Yuan,
  • Lin Li,
  • Xiao-gang Lu

摘要

Ti–V–Fe–Mn body-centered cubic (BCC) solid solution alloys arouse extensive interests due to the superb hydrogen storage capacity. Understanding phase equilibrium that involves BCC phase is important when designing hydrogen storage materials. However, a reliable thermodynamic description of Ti–V–Fe–Mn system is lacking. To support thermodynamic modeling, ab initio calculations were conducted to determine formation enthalpies of the σ and C14 Laves phases. The phase equilibria of Ti–V–Fe alloys at 1273 K and Ti–V–Mn alloys at 1273, 1323 and 1373 K were investigated to elucidate the relationship between the BCC and C14 Laves phases. The thermodynamic parameters for the Ti–V–Fe system were revised. The thermodynamic description of the Ti–V–Mn system was established for the first time. Additionally, the V–Mn and V–Fe–Mn systems were thermodynamically reassessed for ensuring consistency in the σ phase model. The computed results were comprehensively compared with experimental data, validating that model parameters were reliable. Furthermore, the thermodynamic database for the Ti–V–Fe–Mn system was adopted for predicting phase constitutions of as-cast hydrogen storage alloys, further demonstrating the practical applicability and reliability of the model parameters.