Abstract
First principles calculation reveals that the La-rich La2O3(0001) surface has much lower work function than the W(110) surface, which fundamentally improves the electron emission properties of W–La2O3 materials. Calculation also shows that the chemical potential of oxygen (μO) has an important effect on interface cohesion, i.e., the oxygen-rich and La-rich W(110)/La2O3(0001) interfaces are energetically more favorable with higher interface strength when −8.93 eV<μO≤ −4.89 eV and −10.79 eV≤μO≤ −8.93 eV, respectively. Moreover, it is found that the addition of La2O3 in W should lower the cohesion strength of W atoms, and the W/La2O3 interfaces or La2O3 particles would be the fracture positions in W–La2O3 materials. The bond analysis and electronic structures provide a deep understanding to various interface properties, and the calculated results are in excellent agreement with experimental observations.
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