无定形纳米颗粒的选择性激光烧结:分子动力学模拟

I. Shtablavyi, N. Popilovskyi, Yu. Nykyruy, S. Mudry
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引用次数: 0

摘要

本文通过分子动力学模拟的方法研究了无定形铁基纳米粒子的液相烧结过程。建模时使用了经典的分子动力学软件包 LAMMPS。通过对纳米粒子快速冷却过程中的原子构型进行直观分析,发现了纳米粒子的自净化效应。利用偏对相关函数和配位数分布函数分析了烧结后纳米粒子的原子结构。通过分析使用指定函数获得的主要结构参数,确定了纳米粒子体积和表面原子组成和结构的差异。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Selective laser sintering of amorphous nanoparticles: Molecular dynamics simulations
The paper investigates the process of liquid-phase sintering of amorphous iron-based nanoparticles by the method of molecular dynamics simulations. The classical molecular dynamics package LAMMPS was used for modeling. Visual analysis of the atomic configurations of nanoparticles during their rapid cooling revealed the self-purification effect of the particles. Partial pair correlation functions and coordination number distribution functions were used to analyze the atomic structure of nanoparticles after sintering. As a result of the analysis of the main structural parameters, which were obtained using the specified functions, differences in the atomic composition and structure of the volume and surface of nanoparticles were established.
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