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首页> 外文期刊>Journal of Materials Research >Atomistic structure of calcium silicate intergranular films between prism and basal planes in silicon nitride: A molecular dynamics study
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Atomistic structure of calcium silicate intergranular films between prism and basal planes in silicon nitride: A molecular dynamics study

机译:氮化硅中棱柱与基面之间的硅酸钙晶间膜的原子结构:分子动力学研究

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摘要

Molecular dynamics simulations of approximately 15A thick intergranular films (IGFs) containing SiO_2 and CaO in contact with two surface terminations of the prism (101-bar0) and basal planes (0001) of Si_3N_4 were performed using a multibody interatomic potential. Samples with the same composition (1.5 mol percent CaO) and number of atoms but different crystal planes (i.e., the prism and basal planes of Si_3N_4) were studied. In both the prism and basal cases, the IGF in the final configuration is well-ordered in the interface region. A small number of N ions from the crystal moved into the IGF near the interface, and O ions moved into the N sites in the crystal, indicating the formation of a Si-O-N interface. In addition, Ca ions do not segregate to the IGF-crystal interface. The bonding characteristics of the O ions at the interface with neighbor Si ions are different in the prism and basal cases. Such difference may be explained by the difference in the two crystal Si_3N_4 surfaces. The Si-O bond length of the IGF has a range from 1.62 A to 1.64 A, consistent with recent experimental findings.
机译:使用多体原子间电势对包含SiO_2和CaO的大约15A厚的晶间膜(IGFs)与Si_3N_4的两个表面棱镜(101-bar0)和基面(0001)接触进行了分子动力学模拟。研究了具有相同组成(1.5 mol%CaO)和原子数但具有不同晶面(即Si_3N_4的棱镜和基面)的样品。在棱柱和基面情况下,最终配置的IGF在界面区域都排列良好。来自晶体的少量N离子进入界面附近的IGF,O离子进入晶体中的N位,这表明形成了Si-O-N界面。另外,Ca离子不会偏析到IGF-晶体界面。在棱镜和基础情况下,O离子在与相邻Si离子的界面处的键合特性不同。这种差异可以通过两个晶体Si_3N_4表面中的差异来解释。 IGF的Si-O键长度为1.62 A至1.64 A,与最近的实验结果一致。

著录项

  • 来源
    《Journal of Materials Research》 |2004年第3期|p.752-758|共7页
  • 作者单位

    Department of Ceramics and Materials Engineering, Rutgers University, Piscataway, New Jersey 08854;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 工程材料学;
  • 关键词

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