Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires
碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 99 === In this study, we used the molecular statics, molecular dynamics, and density function theory to investigate structural, electronic, and mechanical properties of ultra-thin silica nanowires. There are two parts in this study. In the first part, we used basin...
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ndltd-TW-099NSYS54900682015-10-19T04:03:19Z http://ndltd.ncl.edu.tw/handle/62256227366360697422 Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires 極細二氧化矽奈米線之力學與電子行為 Kuan-Fu Lin 林冠輔 碩士 國立中山大學 機械與機電工程學系研究所 99 In this study, we used the molecular statics, molecular dynamics, and density function theory to investigate structural, electronic, and mechanical properties of ultra-thin silica nanowires. There are two parts in this study. In the first part, we used basin-hopping method to get different diameters of silica nanowires, nemed 2MR, 2MR-2O, 3MR-3O, 4MR-4O, 5MR-5O, 4MR-3f, 4MR-4f, and 4MR-5f. The various silica nanowires were optimized by density function theory to obtain the projected density of states, Mulliken charge, and electronic density difference, and we also compared this results to α-quartz. In the second part, the molecular dynamics simulations were performed to investigate deformation behavior of silica nanowires under axial tensile loading at 10K. The Young’s modulus increases when the diameter decreases. We also used angular correlation function to study the mechanical properties and variation of structures. Shin-Pon Ju 朱訓鵬 2011 學位論文 ; thesis 85 zh-TW |
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碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 99 === In this study, we used the molecular statics, molecular dynamics, and density function theory to investigate structural, electronic, and mechanical properties of ultra-thin silica nanowires. There are two parts in this study. In the first part, we used basin-hopping method to get different diameters of silica nanowires, nemed 2MR, 2MR-2O, 3MR-3O, 4MR-4O, 5MR-5O, 4MR-3f, 4MR-4f, and 4MR-5f. The various silica nanowires were optimized by density function theory to obtain the projected density of states, Mulliken charge, and electronic density difference, and we also compared this results to α-quartz. In the second part, the molecular dynamics simulations were performed to investigate deformation behavior of silica nanowires under axial tensile loading at 10K. The Young’s modulus increases when the diameter decreases. We also
used angular correlation function to study the mechanical properties and variation of structures.
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author2 |
Shin-Pon Ju |
author_facet |
Shin-Pon Ju Kuan-Fu Lin 林冠輔 |
author |
Kuan-Fu Lin 林冠輔 |
spellingShingle |
Kuan-Fu Lin 林冠輔 Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
author_sort |
Kuan-Fu Lin |
title |
Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
title_short |
Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
title_full |
Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
title_fullStr |
Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
title_full_unstemmed |
Mechanical and Electronic Properties of the Ultra-thin SilicaNanowires |
title_sort |
mechanical and electronic properties of the ultra-thin silicananowires |
publishDate |
2011 |
url |
http://ndltd.ncl.edu.tw/handle/62256227366360697422 |
work_keys_str_mv |
AT kuanfulin mechanicalandelectronicpropertiesoftheultrathinsilicananowires AT línguānfǔ mechanicalandelectronicpropertiesoftheultrathinsilicananowires AT kuanfulin jíxìèryǎnghuàxìnàimǐxiànzhīlìxuéyǔdiànzixíngwèi AT línguānfǔ jíxìèryǎnghuàxìnàimǐxiànzhīlìxuéyǔdiànzixíngwèi |
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