First-principles Study of Diffusion Behavior of Carbon in Surface and the Internal of the α-Fe–Cr (110)
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摘要: 碳钢–奥氏体不锈钢异种钢焊接接头界面区域的碳偏聚现象，严重降低了焊接件的性能和使用寿命，本文基于第一性原理赝势平面波方法从原子层次探讨了C（碳）原子在α-Fe(110)和α-Fe–Cr(110)表面结构体系中占位及偏聚行为。赝势平面波方法是基于密度泛函理论即第一性原理计算不同体系的基态属性，平面波具有标准正交化和能量单一性的特点，引入赝势可以保证计算中用较少的平面波数就可以获得较为可靠的结果。计算结果表明，C原子固溶于α-Fe(110)、α-Fe–Cr(110)表面结构体系中，均形成稳定的结构；α-Fe–Cr–C(110)体系中随着Cr含量的增加有利于减缓C在表界面的偏聚；C原子更易偏聚于α-Fe(110)表界面，这一特点促使C更多的偏聚于碳钢-奥氏体钢界面的碳钢一侧。α-Fe–Cr(110)结构表面的稳定性逐渐增强，形成能力逐渐增大。
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图 1 α-Fe–C(110)和α-Fe–Cr–C(110)表面超胞示意图：(a) C吸附于α-Fe（110）和Cr质量分数为4.17%的α-Fe–Cr (110)表层的结构模型；(b) C固溶于α-Fe(110)和Cr质量分数为8.33%的α-Fe–Cr (110)次表层（1~2间隙）的结构模型；(c) C固溶于α-Fe(110)和Cr质量分数为12.5%的α-Fe–Cr (110)距表面2~3层间隙的结构模型；(d) C固溶于α-Fe(110)和Cr质量分数为16.67%的α-Fe–Cr (110)距表面3~4层间隙的结构模型
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