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Structural evolution of a Si melt in nanoscale confined space

机译：纳米透视空间中Si熔体的结构演变

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摘要

Molecular dynamics (MD) simulations are performed to systematically study the structural evolution of a Si melt confined in nanoscale space. The freezing Si structure at 300 K is stratification which is composed of a stable crystalline shell and a metastable glassy core. Due to the spatial restriction effect, the confined structure consists of higher-coordinated clusters compared to the bulk Si. It is revealed that the statistical average of the ordered shell and the disordered core gives rise to the split of the second peak of the pair distribution function curves of the Si melt. Moreover, increasing the cavity size is detrimental to the stability of the layered configuration of the confined melt and increasing the cooling rate mainly influences the arrangement of Si atoms adjacent to the SWCNT wall. Interestingly, we also find that the cylindric cavity is more beneficial than the square one in inducing the formation of long-range crystalline order in nanoscale space.
机译：进行分子动力学（MD）模拟以系统地研究纳米级空间中狭窄的Si熔体的结构演变。 在300K时冷冻Si结构是由稳定的结晶壳和稳定的玻璃芯构成的分层。 由于空间限制效果，与散装Si相比，狭窄的结构由更高协调的簇组成。 据透露，有序壳和无序核的统计平均值产生了Si熔体的一对分布函数曲线的第二峰的分离。 此外，增加腔体尺寸对密闭熔体的分层配置的稳定性有害，并且增加冷却速率主要影响与SWCNT壁相邻的Si原子的布置。 有趣的是，我们还发现圆柱腔比诱导纳米级空间中的长范围结晶级的形成更有益。

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  • 来源
    《RSC Advances》 |2015年第61期|共7页
  • 作者

    Zhang Leining; Wu Weikang; Ren Hongru; Dong Jichen; Liu Yao; Li Hui;

  • 作者单位

    Shandong Univ Key Lab Liquid Solid Struct Evolut &

    Proc Mat Minist Educ Jinan 250061 Peoples R China;

    Shandong Univ Key Lab Liquid Solid Struct Evolut &

    Proc Mat Minist Educ Jinan 250061 Peoples R China;

    Shandong Univ Key Lab Liquid Solid Struct Evolut &

    Proc Mat Minist Educ Jinan 250061 Peoples R China;

    City Univ Hong Kong Dept Mech &

    Biomed Engn Hong Kong Hong Kong Peoples R China;

    Shandong Univ Key Lab Liquid Solid Struct Evolut &

    Proc Mat Minist Educ Jinan 250061 Peoples R China;

    Shandong Univ Key Lab Liquid Solid Struct Evolut &

    Proc Mat Minist Educ Jinan 250061 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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