本文選題：碳納米管 + 分子動力學(xué)�。� 參考：《燕山大學(xué)》2015年碩士論文

【摘要】：作為一種新型納米材料,碳納米管具有許多獨特的性能,有望在納米機械及材料增強體等領(lǐng)域獲得廣泛的應(yīng)用。碳納米管的力學(xué)性能參數(shù)是其主要參數(shù),對其研究具有重要意義。分子動力學(xué)是目前納米力學(xué)計算機模擬中應(yīng)用最廣泛的一種方法,此方法通過模擬原子運動并結(jié)合統(tǒng)計力學(xué)原理得到系統(tǒng)熱學(xué)和力學(xué)等材料特性。本文采用分子動力學(xué)軟件LAMMPS編程和REBO勢函數(shù)模擬了單壁碳納米管在拉伸與壓縮時的力學(xué)性能。通過單壁碳納米管在不同溫度下弛豫,得到了溫度對原子熱運動和碳納米管結(jié)構(gòu)的影響,并由此繪制出徑向分布函數(shù)。通過不同溫度下碳納米管的拉伸模擬,給出溫度、碳納米管尺寸及手性角對其力學(xué)性能的影響。通過對比鋸齒型碳納米管的拉伸和壓縮模擬,給出碳納米管在拉伸與壓縮過程中的不同性能表現(xiàn)。人工制備的碳納米管一般包含多種缺陷。通過對含單點缺陷、典型兩點缺陷及Stone-Wall缺陷鋸齒型碳納米管的模擬并與無缺陷碳納米管進行對比,給出缺陷對碳納米管力學(xué)性能的影響。分子結(jié)構(gòu)力學(xué)是研究碳納米管力學(xué)性能的另一種方法,該方法用微梁等效碳-碳鍵,然后整個體系采用結(jié)構(gòu)力學(xué)方法求解。采用分子結(jié)構(gòu)力學(xué)方法模擬了鋸齒型和扶手椅型碳納米管的拉伸過程,給出不同直徑對兩種碳納米管彈性模量及泊松比的影響。通過引入熱膨脹系數(shù)體現(xiàn)溫度對碳-碳鍵和結(jié)構(gòu)力學(xué)常數(shù)的影響,探討了溫度對碳納米管的力學(xué)性能影響。
[Abstract]:As a new type of nano-materials, carbon nanotubes (CNTs) have many unique properties and are expected to be widely used in nano-mechanical and material reinforcements. The mechanical properties of carbon nanotubes (CNTs) are the main parameters, which is of great significance to the study of CNTs. Molecular dynamics is one of the most widely used methods in computer simulation of nanomechanics at present. By simulating atomic motion and combining with the principle of statistical mechanics, the properties of materials such as system heat and mechanics are obtained. In this paper, the mechanical properties of single-walled carbon nanotubes during tensile and compression have been simulated by using molecular dynamics software LAMMPS and REBO potential function. The effects of temperature on atomic thermal motion and carbon nanotube structure were obtained by relaxation of single-walled carbon nanotubes at different temperatures, and the radial distribution function was derived. The effects of temperature, size and chiral angle on the mechanical properties of carbon nanotubes (CNTs) were studied by the tensile simulation of CNTs at different temperatures. By comparing the tensile and compression simulation of sawtooth carbon nanotubes, the different properties of carbon nanotubes in the process of drawing and compression are presented. Artificial carbon nanotubes (CNTs) generally contain many defects. The effects of defects on mechanical properties of carbon nanotubes (CNTs) with single point defects, typical two-point defects and Stone-Wall defects were simulated and compared with those of non-defect CNTs. Molecular structural mechanics is another method to study the mechanical properties of carbon nanotubes. The tensile process of sawtooth and armchair carbon nanotubes was simulated by molecular structural mechanics. The effects of different diameters on elastic modulus and Poisson's ratio of two carbon nanotubes were given. The influence of temperature on the mechanical properties of carbon nanotubes was investigated by introducing the thermal expansion coefficient to reflect the effect of temperature on the carbon bond and structural mechanical constants.
【學(xué)位授予單位】：燕山大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TB383.1;O613.71

【參考文獻】

相關(guān)期刊論文 前6條

1 付稱心;陳云飛;焦繼偉;;單壁碳納米管拉伸試驗的分子動力學(xué)模擬[J];中國科學(xué)(E輯:技術(shù)科學(xué));2008年03期

2 宋海洋;查新未;;碳納米管軸向壓縮行為的分子動力學(xué)模擬[J];微納電子技術(shù);2007年05期

3 保文星,朱長純,崔萬照;碳納米管分子動力學(xué)模擬的經(jīng)驗勢函數(shù)研究[J];西安交通大學(xué)學(xué)報;2005年02期

4 李琰,朱長純,姚振華;碳納米管的分子動力學(xué)模擬[J];微細加工技術(shù);2003年01期

5 高永剛,施興華,趙亞溥;碳納米管的力學(xué)行為[J];機械強度;2001年04期

6 羅旋，費維棟，李超，，姚忠凱;材料科學(xué)中的分子動力學(xué)模擬研究進展[J];材料科學(xué)與工藝;1996年01期

相關(guān)博士學(xué)位論文 前2條

1 呂計男;碳納米管力學(xué)行為的數(shù)值模擬[D];中國科學(xué)技術(shù)大學(xué);2008年

2 王晉寶;碳納米管的相關(guān)力學(xué)問題的研究[D];大連理工大學(xué);2007年

相關(guān)碩士學(xué)位論文 前2條

1 王少培;基于有限元的分子結(jié)構(gòu)力學(xué)方法對石墨烯力學(xué)性能研究[D];天津大學(xué);2012年

2 朱勝青;基于分子結(jié)構(gòu)力學(xué)模型對碳納米管力學(xué)性能的研究[D];上海交通大學(xué);2008年

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