铁素体不锈钢HAZ中α/γ的氮元素扩散第一性原理研究

    First-principles Study on Nitrogen Diffusion in α/γ Phase in HAZ of Ferritic Stainless Steel

    • 摘要: 采用第一性原理方法,研究了α-Fe/γ-Fe界面的性质以及N原子在不同含氮量界面中的扩散行为。研究表明:在α-Fe/γ-Fe界面不含N原子时界面分离功最大为7.34 J·m-2,当界面处含有N原子时,界面分离功减小,随着含氮量身高,N-Fe之间从离子键变为共价键。N原子在α-Fe/γ-Fe界面扩散时,界面>α-Fe >γ-Fe。在γ-Fe(饱和N-α-Fe)/α-Fe界面的扩散最快。随着氮含量的增加,扩散能垒变大,达到饱和时,扩散激活能提升3~4倍,能量最低态靠近四面体位。在高温阶段,在1273 K时扩散系数在α-Fe/γ-Fe界面中达到最大,为-20 m2·s-1。在施加电场后,扩散系数从-50 m2·s-1升高到-18 m2·s-1

       

      Abstract: Using a first-principles method, the properties of the α-Fe/γ-Fe interface and the diffusion behavior of N atoms in interfaces with different nitrogen content were investigated. The results show that the interface separation energy of α-Fe/γ-Fe interface without N atoms is maximum at 7.34 J·m-2. When the interface contains N atoms, the interface separation energy decreases, and with increasing nitrogen content, the bonding between N-Fe changes from ionic to covalent. The diffusion of N atoms in the α-Fe/γ-Fe interface follows the order of interface>α-Fe/γ-Fe, with the fastest diffusion occurring at the γ-Fe(saturated N-α-Fe)/α-Fe interface. As the nitrogen content increases, the diffusion barrier increases, and when it reaches saturation, the activation energy for diffusion increases by 3-4 times, with the lowest energy state near the tetrahedral position. At a high temperature of 1273 K, the diffusion coefficient in the α-Fe/γ-Fe interface reaches a maximum at-20 m2·s-1.Upon application of an electric field, the diffusion coefficient increases from -50 m2·s-1 to -18 m2·s-1.

       

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