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Ab initio calculation of the evolution of [SiN4‐nOn] tetrahedron during β‐Si3N4(0001) surface oxidation
Journal of the American Ceramic Society ( IF 3.5 ) Pub Date : 2019-12-02 , DOI: 10.1111/jace.16922 Jianpeng Cai 1 , Xinmei Hou 1 , Zhi Fang 1 , Enhui Wang 1 , Jiao Feng 1 , Junhong Chen 2 , Tongxiang Liang 3 , Guoping Bei 4
Journal of the American Ceramic Society ( IF 3.5 ) Pub Date : 2019-12-02 , DOI: 10.1111/jace.16922 Jianpeng Cai 1 , Xinmei Hou 1 , Zhi Fang 1 , Enhui Wang 1 , Jiao Feng 1 , Junhong Chen 2 , Tongxiang Liang 3 , Guoping Bei 4
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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.
中文翻译：
从头算计算[SiN4-nOn]四面体在β-Si3N4（0001）表面氧化过程中的演变
高温下易发生的氮化硅（Si 3 N 4）氧化极大地限制了其潜在的应用范围。在这里，我们探索之间的反应机理β -Si 3 Ñ 4和O 2通过密度泛函理论（DFT）计算，其公开了O原子被优先吸附在Si原子和N的顶部2点开始作为主要产生气体产物以2/3单层（ML）O覆盖。通过去除N 2形成的空位吸引O原子迁移至N空位，从而加速O的吸附和形成SiO 2的Si-O键的形成。产品。的表面氧化β -Si 3 Ñ 4（0001）已阐明由[Sin的明确的进化4 -n ø Ñ ]（N = 0-4）的四面体通过从[去的SiN 4 ]四面体为[的SiO 4 ]四面体，可深入了解Si 3 N 4陶瓷的固有氧化过程。
更新日期：2019-12-02
中文翻译：
从头算计算[SiN4-nOn]四面体在β-Si3N4（0001）表面氧化过程中的演变
高温下易发生的氮化硅（Si 3 N 4）氧化极大地限制了其潜在的应用范围。在这里，我们探索之间的反应机理β -Si 3 Ñ 4和O 2通过密度泛函理论（DFT）计算，其公开了O原子被优先吸附在Si原子和N的顶部2点开始作为主要产生气体产物以2/3单层（ML）O覆盖。通过去除N 2形成的空位吸引O原子迁移至N空位，从而加速O的吸附和形成SiO 2的Si-O键的形成。产品。的表面氧化β -Si 3 Ñ 4（0001）已阐明由[Sin的明确的进化4 -n ø Ñ ]（N = 0-4）的四面体通过从[去的SiN 4 ]四面体为[的SiO 4 ]四面体，可深入了解Si 3 N 4陶瓷的固有氧化过程。
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