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利用Materials Studio软件中CASTEP模块对含铜取向硅钢中可能形成的Cu_(1.8)S、Cu_2S和CuS三种铜硫化物的结构及其形成热进行第一性原理研究。另外,对含铜取向硅钢中的析出相进行了透射电镜(TEM)实验研究。计算结果表明,Cu_(1.8)S、Cu_2S和CuS三种铜硫化物的形成热分别是-97.759 4、-1.205 5和-0.969 9 e V,表明Cu_(1.8)S具有最强的形成能力,在取向硅钢中最容易优先析出的铜硫化物为Cu_(1.8)S。TEM实验结果表明,在Cu含量为0.48%的取向硅钢中的析出相是立方结构的Cu_(1.8)S,呈细小颗粒状沿晶界析出。
The CASTEP module in Materials Studio was used to study the structure and formation heat of Cu_ (1.8) S, Cu_2S and CuS possibly formed in copper-containing oriented silicon steel. In addition, transmission electron microscopy (TEM) experiments were carried out on the precipitates in copper-containing oriented silicon steel. The calculated results show that the formation of Cu_ (1.8) S, Cu_2S and CuS copper sulphides are -97.759 4, -1.205 5 and -0.969 9 eV, respectively, indicating that Cu_ (1.8) S has the strongest ability to form Cu_ The most easily preferentially precipitated copper sulfide in oriented silicon steel is Cu_ (1.8) S. TEM results show that the precipitated phase in the oriented silicon steel with Cu content of 0.48% is Cu (1.8) S with cubic structure and precipitates along the grain boundaries in the form of small particles.