通过构建Mo(111)-Y2O3(0001)界面结构,利用第一性原理计算软件VASP对该结构进行能量计算,从能量角度解释以Y2O3为第二相添加物时对Mo金属性能的影响。
By constructing the Mo(111)-Y2O3(0001) interfacial structure and performing energy calculations on the structure using the first-principles calculation software VASP, the effect on the Mo metal properties when Y2O3 is used as the second phase additive is explained from an energy perspective.