本文選題：碳納米管 + 分子動(dòng)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(dú)特的性能,有望在納米機(jī)械及材料增強(qiáng)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(duì)其研究具有重要意義。分子動(dòng)力學(xué)是目前納米力學(xué)計(jì)算機(jī)模擬中應(yīng)用最廣泛的一種方法,此方法通過(guò)模擬原子運(yùn)動(dòng)并結(jié)合統(tǒng)計(jì)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(dòng)力學(xué)軟件LAMMPS編程和REBO勢(shì)函數(shù)模擬了單壁碳納米管在拉伸與壓縮時(shí)的力學(xué)性能。通過(guò)單壁碳納米管在不同溫度下弛豫,得到了溫度對(duì)原子熱運(yùn)動(dòng)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(guò)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(duì)其力學(xué)性能的影響。通過(guò)對(duì)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(guò)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(guò)對(duì)含單點(diǎn)缺陷、典型兩點(diǎn)缺陷及Stone-Wall缺陷鋸齒型碳納米管的模擬并與無(wú)缺陷碳納米管進(jìn)行對(duì)比,給出缺陷對(duì)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(gè)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(guò)程,給出不同直徑對(duì)兩種碳納米管彈性模量及泊松比的影響。通過(guò)引入熱膨脹系數(shù)體現(xiàn)溫度對(duì)碳-碳鍵和結(jié)構(gòu)力學(xué)常數(shù)的影響,探討了溫度對(duì)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(jí)別】：碩士
【學(xué)位授予年份】：2015
【分類(lèi)號(hào)】：TB383.1;O613.71

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