摘要
为了研究碳钢中与铁素体交界的渗碳体(001)表面的表面层原子构成,采用Materials Studio软件中的CASTEP模块对从利用密度泛函理论优化后的渗碳体体单胞的4个不同位置切取的八种终端的(001)表面进行了理论计算。结果表明,若C原子暴露在表面的最外层或次外层,则该表面弛豫能较大;分割线越深入渗碳体体晶胞的内部,则越难分割出表面;实际情况下较为常见的渗碳体(001)表面应为终端结构为CFe_3和CC的表面。
In order to study the atom composition of cementite（ 001） surface interfaced with ferrite,eight kinds of cementite（ 001）surfaces with different terminations are cleaved from relaxed cementite bulk cell,and calculated by density functional theory using CASTEP. The results indicate that the relaxation energy is higher for the terminations having carbon atoms in the outermost or the sub-layer. It is found that increased depth of the divided line into the cementite bulk cell,leads to the enhanced difficulty of the terminationto be cleaved. The cementite（ 001） surface with CFe_3 and CC terminations is the most common in carbon steels.
出处
《燕山大学学报》
CAS
北大核心
2016年第6期543-547,共5页
Journal of Yanshan University
基金
河北省自然科学基金资助项目(E2016203256)
关键词
碳钢
渗碳体
表面结构
表面稳定性
carbon steel
cementite
surface structure
surface stability
