Ab initio calculation of the evolution of [SiN4- nOn] tetrahedron during β-Si3N4(0001) surface oxidation

Jianpeng Cai, Xinmei Hou, Zhi Fang, Enhui Wang, Jiao Feng, Junhong Chen, Tongxiang Liang, Guoping Bei

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)


The easy-going oxidation of silicon nitride (Si3N4) at high temperature greatly hampers its potential applications. Here, we explored the reaction mechanism between β-Si3N4 and O2 via density functional theory (DFT) calculation, which discloses that O atoms are preferentially adsorbed on the top of Si atoms and N2 starts to be generated as the dominant gas product at 2/3 monolayer (ML) O coverage. The vacancies formed by N2 removal attract the O adatoms to transfer to the site of the N vacancy, which accelerates the adsorption of O and the formation of Si–O bonds toward the growth of SiO2 product. The surface oxidation of β-Si3N4 (0001) has been clarified by the unambiguous evolution of [SiN4 -nOn] (n = 0-4) tetrahedrons going through from [SiN4] tetrahedron to [SiO4] tetrahedron, providing a deep insight into intrinsic oxidation process of Si3N4 ceramic.

Original languageEnglish
Pages (from-to)2808-2816
JournalJournal of the American Ceramic Society
Issue number4
Publication statusPublished - 2020


  • evolution of tetrahedron
  • first-principle theory
  • N vacancy
  • surface oxidation
  • β-SiN

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