非晶涂层氧化物夹杂相的第一性原理研究

First-principles calculations for oxide inclusion phase in amorphous coatings

借助第一性原理,采用掺杂方法建立模型,通过对能量、重叠聚居数以及态密度的计算与分析,研究非晶合金涂层中出现的氧化物夹杂相(Cr,Fe)_2O_3的电子结构。结果表明:采取Fe替换Cr_2O_3中Cr的方法来构建(Cr,Fe)_2O_3模型,形成能及态密度的计算表明,当Cr与Fe的比例接近1.134时结构最稳定;并且掺杂Fe原子与附近原子存在较强的共价键作用,增加掺杂结构的稳定性。这为进一步研究非晶合金涂层氧化物夹杂相的局域溶解提供有力的理论依据。

The electronic structure of（Cr,Fe）_2O_3 oxides in amorphous metallic coatings was studied by using the doping model of the first-principles method. The energy,overlap population and density of states of（Cr,Fe）_2O_3 oxide inclusions were calculated and analyzed. The results show that the replacing of Fe for Cr in Cr_2O_3 can construct the reasonable model of（Cr,Fe）_2O_3. The calculation of energy and density of states shows that the structure is the most stable when the ratio of Cr to Fe is close to 1.134.And the doped Fe atoms exhibit the strong covalent bonds with nearby atoms,which enhances the stability tendency of the doped structure. The results can provide a powerful theoretical basis for the study of the localized dissolution mechanism of the oxide inclusion phase existed in the amorphous coating.