【摘要】：黑磷作為繼石墨烯之后又一種新型二維材料,由于其自身非常優(yōu)異的光學(xué)特性與電學(xué)特性受到了來自世界各國(guó)的科研工作者們的共同關(guān)注。黑磷是磷這種元素的同素異形體中最穩(wěn)定的一種形態(tài),其晶格為多個(gè)六圓環(huán)相互連接而組成的正交結(jié)構(gòu)。黑磷在前幾年剛剛被科學(xué)家們發(fā)現(xiàn)不久,現(xiàn)如今對(duì)于黑磷這種新型二維材料的研究還剛剛起步,相關(guān)文獻(xiàn)中有關(guān)黑磷的電學(xué)性能、力學(xué)性能特別是不同溫度下的力學(xué)性能的報(bào)道與研究還比較少。本文針對(duì)黑磷在研究中存在的亟待解決的問題,采用分子動(dòng)力學(xué)模擬的方法研究單層黑磷在4.2K、100K、200K、300K、400K五種不同梯度溫度下單雙軸拉伸及純剪切時(shí)的力學(xué)性能。此外還模擬研究了單層黑磷的純彎曲的力學(xué)性能,主要研究?jī)?nèi)容與成果如下:1.采用分子動(dòng)力學(xué)模擬的方法研究了單層黑磷在不同梯度溫度下單軸(扶手椅型、鋸齒型方向)、雙軸(扶手椅型、鋸齒型方向)拉伸時(shí)的力學(xué)性能。研究表明:單層黑磷在4.2K溫度時(shí)沿扶手椅型、鋸齒型方向單軸拉伸的楊氏模量分別為24GPa、105GPa,此結(jié)果與已有文獻(xiàn)中采用第一性原理的計(jì)算結(jié)果能夠很好的吻合。沿雙軸拉伸的楊氏模量分別為22.6GPa、98.5GPa。無論在何種溫度下單層黑磷沿鋸齒型方向的楊氏模量均為沿扶手椅型方向的4.4倍,且隨著溫度的不斷升高,兩個(gè)方向的楊氏模量都在不斷減小。此外,模擬計(jì)算得出單層黑磷在4.2K溫度下沿扶手椅型、鋸齒型兩個(gè)方向拉伸時(shí)鍵長(zhǎng)、鍵角以及離面角的變化,從側(cè)面驗(yàn)證了模擬結(jié)果的準(zhǔn)確性與模擬過程的嚴(yán)謹(jǐn)性。2.采用分子動(dòng)力學(xué)模擬的方法研究了單層黑磷在不同梯度溫度下純剪切(扶手椅型、鋸齒型方向)時(shí)的力學(xué)性能。研究表明:單層黑磷在4.2K溫度時(shí)沿扶手椅型、鋸齒型方向的剪切模量分別為25.4GPa、25.5GPa。無論在何種溫度下,單層黑磷沿兩個(gè)方向進(jìn)行純剪切時(shí)的剪切模量幾乎相等,且隨著溫度的不斷升高,其剪切模量在緩慢的減小。為了解釋單層黑磷在純剪切過程中的起皺行為,以4.2K溫度時(shí)的模擬結(jié)果為例對(duì)其進(jìn)行了理論分析,根據(jù)褶皺波長(zhǎng)、振幅以及單層黑磷的泊松比、剪應(yīng)變之間的關(guān)系將模擬結(jié)果與理論方法進(jìn)行了對(duì)比,兩者能夠很好的吻合。3.采用分子動(dòng)力學(xué)模擬的方法研究了單層黑磷純彎曲時(shí)的力學(xué)性能。研究表明:單層黑磷沿扶手椅型、鋸齒型方向純彎曲時(shí)的彎曲剛度分別為6.5eV、8.8eV,此結(jié)果與已有文獻(xiàn)中采用第一性原理計(jì)算的結(jié)果能夠很好的吻合。此外結(jié)果還表明彎曲角度對(duì)單層黑磷彎曲剛度影響不顯著。本文首次研究了單層黑磷在溫度依賴下的力學(xué)性能,所得的模擬結(jié)果與理論結(jié)果可為黑磷力學(xué)性能的研究提供較好的理論支撐,為今后黑磷在工程中的應(yīng)用也提供了一定的理論支撐與技術(shù)支撐。
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[Abstract]:Black phosphorus, as a new two-dimensional material after graphene, has attracted the attention of researchers from all over the world because of its excellent optical and electrical properties. Black phosphorus is the most stable form of isomorphism of phosphorus, and its lattice is an orthogonal structure composed of several six rings connected with each other. Black phosphorus has just been discovered by scientists a few years ago. Now, the study of black phosphorus, a new two-dimensional material, has just started. There are few reports and studies on the electrical properties and mechanical properties of black phosphorus, especially at different temperatures. In view of the problems to be solved in the study of black phosphorus, the mechanical properties of monolayer black phosphorus under uniaxial tension and pure shear at 4.2K, 100K, 200K, 300K and 400K gradient temperatures were studied by molecular dynamics simulation. In addition, the mechanical properties of pure bending of monolayer black phosphorus were simulated and studied. The main research contents and results are as follows: 1. The mechanical properties of single layer black phosphorus under uniaxial (armchair type, sawtooth direction) and biaxial (armchair type, sawtooth direction) at different gradient temperatures were studied by molecular dynamics simulation. The results show that the Young's modulus of uniaxial tension of monolayer black phosphorus along armchair and sawtooth type at 4.2 K temperature is 24 GPA and 105 GPA, respectively. this result is in good agreement with the first principle calculation results in the literature. The Young's modulus of biaxial tension is 22.6GPA and 98.5GPA, respectively. At any temperature, the Young's modulus of monolayer black phosphorus in the direction of serrated type is 4.4 times higher than that in the direction of armchair type, and with the increase of temperature, the Young's modulus in both directions is decreasing. In addition, the changes of bond length, bond angle and off-surface angle of single-layer black phosphorus stretching along armchair and serrated shape at 4.2 K temperature are obtained, and the accuracy of the simulation results and the preciseness of the simulation process are verified from the side. 2. The mechanical properties of single layer black phosphorus in pure shear (armchair type, sawtooth direction) at different gradient temperatures were studied by molecular dynamics simulation. The results show that the shear modulus of single layer black phosphorus along armchair type and sawtooth type is 25.4GPA and 25.5GPA respectively at 4.2K temperature. At any temperature, the shear modulus of monolayer black phosphorus is almost equal when the pure shear is carried out in both directions, and the shear modulus decreases slowly with the increase of temperature. In order to explain the wrinkle behavior of monolayer black phosphorus in pure shear process, the simulation results at 4.2K temperature are taken as an example to analyze the wrinkle behavior of monolayer black phosphorus. According to the relationship between fold wavelength, amplitude, Poisson's ratio and shear strain of monolayer black phosphorus, the simulation results are compared with the theoretical method, and the simulation results are in good agreement with the theoretical method. The mechanical properties of monolayer black phosphorus under pure bending were studied by molecular dynamics simulation. The results show that the bending stiffness of single layer black phosphorus is 6.5 EV and 8.8 EV, respectively, when the single layer black phosphorus is bent in the direction of armchair and sawtooth type, which is in good agreement with the results calculated by the first principle in the literature. In addition, the results also show that the bending angle has no significant effect on the bending stiffness of single layer black phosphorus. In this paper, the mechanical properties of monolayer black phosphorus under temperature dependence are studied for the first time. The simulation results and theoretical results can provide good theoretical support for the study of mechanical properties of black phosphorus, and also provide certain theoretical support and technical support for the application of black phosphorus in engineering in the future.
【學(xué)位授予單位】：江南大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O613.62

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