典型文献
New design concept for stable α-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels
文献摘要：
As the dominated composition of Si3N4 ceramics,α-silicon nitride(α-Si3N4)can satisfy the strength and fracture toughness demand in the applications.However,α-Si3N4 is oxygen-sensitive at high tempera-tures,which limits its high-temperature performance.To improve the oxidation resistance of α-Si3N4 ce-ramics,it is necessary to shed light on the oxidation mechanism.Herein,the initial oxidation of α-Si3N4 was systematically studied at the atomic and molecular levels.The density functional theory(DFT)calcu-lation denotes that the(001)surface of α-Si3N4 has the best stability at both room temperature and high temperature.Besides,the oxidation process of the α-Si3N4(001)surface consists of O adsorption and N desorption,and the consequent formation of nitrogen-vacancy(VN)is the key step for further oxidation.Moreover,the molecular dynamics(MD)simulation indicates that the oxidation rate of α-Si3N4(100)surface is slower than that of α-Si3N4(001)surface due to the lower N concentration at the outermost layer.Therefore,the oxidation resistance of α-Si3N4 can be improved by regulating the(100)surface as the dominant exposure surface.In addition,reducing the concentration of N on the final exposed sur-face of α-Si3N4 by mean of constructing the homojunction of the Si-terminal(100)surface and other N-containing surfaces(such as(001)surface)should be also a feasible approach.
文献关键词：
中图分类号：
作者姓名：
Chunyu Guo;Enhui Wang;Zhi Fang;Yapeng Zheng;Tao Yang;Zhijun He;Xinmei Hou
作者机构：
Beijing Advanced Innovation Center for Materials Genome Engineering,Collaborative Innovation Center of Steel Technology,University of Science and Technology Beijing,Beijing 100083,China;The State Key Laboratory of Refractories and Metallurgy,Wuhan University of Science and Technology,Wuhan 430081,China;School of Materials and Metallurgy,University of Science and Technology Liaoning,Anshan 114051,China
文献出处：
引用格式：
[1]Chunyu Guo;Enhui Wang;Zhi Fang;Yapeng Zheng;Tao Yang;Zhijun He;Xinmei Hou-.New design concept for stable α-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels)[J].材料科学技术（英文版）,2022(27):156-164
A类：
ramics
B类：
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AB值：
0.522466
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