ta-si-n复合表面中界面结构的第一性原理研究-study on the first principle of interface structure in ta - si - n composite surface.docxVIP

surface is Si-by-2Ti2N. The Si atom tend to move into the N atom vacancies to form N-by-2Ta1N1Si island configuration when configuration transition from N-by-2Ta1N1Si to Si-by-2N2Ta. But in the evolution of Ti-Si-N island Si atom tend to stay off the island , and the N atom is not easy to move out from the island . The Si atom is relatively easy to move out from the island and Ta atom moved into the island formed Si-of-2Ta2N configuration is a stable configuration when configuration transition from Ta-by-2N1Ta1Si to Si-of-2Ta2N. And in the evolution of Ti-Si-N island , Si atom move out of the