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纳米结构材料中原子扩散系数的建模

Modeling of the Atomic Diffusion Coefficient in Nanostructured Materials.

作者信息

Hu Zhiqing, Li Zhuo, Tang Kai, Wen Zi, Zhu Yongfu

机构信息

Roll Forging Research Institute, Jilin University, Changchun 130022, China.

School of Materials Science and Engineering, Jilin University, Changchun 130022, China.

出版信息

Entropy (Basel). 2018 Apr 5;20(4):252. doi: 10.3390/e20040252.

DOI:10.3390/e20040252
PMID:33265343
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7512767/
Abstract

A formula has been established, which is based on the size-dependence of a metal's melting point, to elucidate the atomic diffusion coefficient of nanostructured materials by considering the role of grain-boundary energy. When grain size is decreased, a decrease in the atomic diffusion activation energy and an increase in the corresponding diffusion coefficient can be observed. Interestingly, variations in the atomic diffusion activation energy of nanostructured materials are small relative to nanoparticles, depending on the size of the grain boundary energy. Our theoretical prediction is in accord with the computer simulation and experimental results of the metals described.

摘要

基于金属熔点的尺寸依赖性建立了一个公式,通过考虑晶界能的作用来阐明纳米结构材料的原子扩散系数。当晶粒尺寸减小时,可以观察到原子扩散活化能降低,相应的扩散系数增加。有趣的是,纳米结构材料的原子扩散活化能相对于纳米颗粒的变化较小,这取决于晶界能的大小。我们的理论预测与所描述金属的计算机模拟和实验结果一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/7f4a6b4ae71e/entropy-20-00252-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/f9c47208f108/entropy-20-00252-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/2de3ef3c7b1d/entropy-20-00252-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/d07156af36dd/entropy-20-00252-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/7f4a6b4ae71e/entropy-20-00252-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/f9c47208f108/entropy-20-00252-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/2de3ef3c7b1d/entropy-20-00252-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/d07156af36dd/entropy-20-00252-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eeac/7512767/7f4a6b4ae71e/entropy-20-00252-g004.jpg

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本文引用的文献

1
Distinct Young's modulus of nanostructured materials in comparison with nanocrystals.与纳米晶体相比,纳米结构材料的杨氏模量存在明显差异。
Phys Chem Chem Phys. 2011 Dec 28;13(48):21328-32. doi: 10.1039/c1cp22748c. Epub 2011 Oct 31.
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Size and shape effects on creep and diffusion at the nanoscale.纳米尺度下尺寸和形状对蠕变与扩散的影响。
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多晶金属薄膜和线材中的电子散射和电导:与熔点相关的晶界散射的影响。
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Melting behaviors of nanocrystalline Ag.
J Phys Chem B. 2005 Nov 3;109(43):20339-42. doi: 10.1021/jp054551t.
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Size-dependent melting of silica-encapsulated gold nanoparticles.二氧化硅包覆金纳米粒子的尺寸依赖性熔化
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