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In this research, first-principles methods were performed to simulate the interactions between hydrogenHydrogen and alloying elements of high strength low alloy steel (HSLA). The world has been convinced that hydrogenHydrogen could be one of the future clean energyEnergy sources. HSLA steelHSLA steels with a balance of strength, toughness, and hydrogen embrittlementHydrogen embrittlement susceptibility is expected for application in large-scale hydrogenHydrogen storage and transportation. However, the mechanism of hydrogen embrittlementHydrogen embrittlement (HE) has been left contentious, which might deteriorate the properties of metal materials. To understand the HE mechanism at an atomic level, the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure were simulated by DFT methods, respectively. And, the effect of alloying elements on the adsorption and dissociation behaviours of hydrogenHydrogen molecules on the bcc-Fe (001) surface has been investigated using first-principles calculationsFirst-principles calculation. Based on the DFT simulationDFT simulation, alloying elements Cr, Ni, and Mo might benefit the properties under hydrogenHydrogen atmosphere. Additionally, Mn addition might deteriorate the properties of α-Fe based steel. To verify the calculation results, two model plates of steel were characterized under high-pressure hydrogenHydrogen gas to estimate the hydrogen embrittlementHydrogen embrittlement susceptibility. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steelHSLA steels design is discussed. DFT simulationDFT simulation can improve the understanding of the HE mechanism of HLSA steel and provide theoretical advice for alloy design.

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Application of DFT Simulation to the Investigation of Hydrogen-Material Interaction and Design of High Strength Low Alloy Steel

  • 会议论文

  • 发表日期：

    2026年

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  • Xiuru Fan,
  • Gaoyuan Bai,
  • Zhishan Mi,
  • Li Yang,
  • Guangyu Li

摘要

In this research, first-principles methods were performed to simulate the interactions between hydrogenHydrogen and alloying elements of high strength low alloy steel (HSLA). The world has been convinced that hydrogenHydrogen could be one of the future clean energyEnergy sources. HSLA steelHSLA steels with a balance of strength, toughness, and hydrogen embrittlementHydrogen embrittlement susceptibility is expected for application in large-scale hydrogenHydrogen storage and transportation. However, the mechanism of hydrogen embrittlementHydrogen embrittlement (HE) has been left contentious, which might deteriorate the properties of metal materials. To understand the HE mechanism at an atomic level, the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure were simulated by DFT methods, respectively. And, the effect of alloying elements on the adsorption and dissociation behaviours of hydrogenHydrogen molecules on the bcc-Fe (001) surface has been investigated using first-principles calculationsFirst-principles calculation. Based on the DFT simulationDFT simulation, alloying elements Cr, Ni, and Mo might benefit the properties under hydrogenHydrogen atmosphere. Additionally, Mn addition might deteriorate the properties of α-Fe based steel. To verify the calculation results, two model plates of steel were characterized under high-pressure hydrogenHydrogen gas to estimate the hydrogen embrittlementHydrogen embrittlement susceptibility. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steelHSLA steels design is discussed. DFT simulationDFT simulation can improve the understanding of the HE mechanism of HLSA steel and provide theoretical advice for alloy design.