取向硅钢中铜硫化物结构稳定性的赝势平面波法研究
Study on Structural Stability of Copper Sulfide in Grain-oriented Silicon Steel Based on Pseudopotential Plane-wave Method
何 寒1, 曹建春1, 周晓龙1, 雍岐龙2
点击：3427次 下载：0次
作者单位：(1. 昆明理工大学 材料科学与工程学院, 云南 昆明 650093; 2. 钢铁研究总院结构材料研究所, 北京 100081)
中文关键字：铜硫化物； 第一性原理计算； 结构稳定性； 电子结构
英文关键字：copper sulfide; first-principles calculation; structural stability; electronic structure
中文摘要：基于密度泛函理论的第一性原理赝势平面波方法计算研究了取向硅钢中可能存在的两种铜硫化物抑制剂Cu2S和CuS的能量和电子结构，并从形成能和结合能两方面分析了这两种铜硫化物的相结构稳定性。结果表明：Cu2S具有较强的形成能力和更稳定的结构。计算电子态密度(DOS)的结果为：Cu2S和CuS费米能级处的态密度分别为1.65/eV和2.28/eV；Cu2S的赝能隙比CuS 更宽些。这些结论也证明了Cu2S具有更稳定的结构。
英文摘要：The energy and electronic structure of copper sulfide inhibitors(Cu2S and CuS) in the grain-oriented silicon steel were investigated using first-principle pseudopotential plane-wave method. Based on the calculation of the formation energy and binding energy, their structural stability was analyzed. The results show that Cu2S has stronger forming ability and higher structural stability. After calculating DOS(density of state) of the Cu2S and CuS structure, the density of state at fermi energy N(EF) is 1.65 /eV for Cu2S and 2.28 /eV for CuS, respectively, and the pseudo-gap for Cu2S is wider than that for CuS. These results also indicate that the structure of Cu2S is more stable than that of CuS.