First-principles investigation of intrinsic defects and (N, O) impurity atom stimulated Al vacancy in Ti2AlC - art. no. 261911

[摘要]：We use first-principles calculations to study the energetics of intrinsic defects in Ti2AlC and the effect of N or O impurity atoms on the generation of Al vacancies. The insertion of impurity atoms lowers the vacancy formation energy of its neighboring A

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