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Size-dependent melting point of nanoparticles based on bond number calculation

机译:基于键数计算的纳米粒子尺寸依赖性熔点

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摘要

An integrated model based on bond number and bond strength in a system with a cubo-octahedral structure is developed to predict the size-dependent thermal characteristics of nanoparticles. Without any adjustable parameters, this model can be used to predict the melting point and cohesive energy of low-dimensional materials, suggesting that both depend on the size and on the atomic distance. The good agreement Of the theoretical prediction with the experimental and molecular dynamic simulation results confirms the validity of the cubo-octahedron in describing the thermodynamic behaviors of nanoparticles even without considering their crystalline structures.
机译:建立了基于立方八面体结构的系统中基于键数和键强度的集成模型,以预测纳米粒子的尺寸相关热特性。如果没有任何可调整的参数,该模型可用于预测低维材料的熔点和内聚能,表明两者都取决于尺寸和原子距离。理论预测与实验和分子动力学模拟结果的良好一致性证实了立方八面体在描述纳米粒子的热力学行为方面的有效性,即使不考虑其晶体结构。

著录项

  • 来源
    《Materials Chemistry and Physics》 |2013年第3期|1007-1011|共5页
  • 作者

    H. Li; P.D. Han; X.B. Zhang; M. Li;

  • 作者单位

    College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

    College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

    School of Physics and Electric Information, Huaibei Normal University, Huaibei 235000, China;

    School of Physics and Electric Information, Huaibei Normal University, Huaibei 235000, China;

  • 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
  • 关键词

    Metals; Nanostructures; Crystal structure; Thermodynamic properties;

    机译:金属;纳米结构;晶体结构热力学性质;

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