【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)異的光學特性與電學特性受到了來自世界各國的科研工作者們的共同關注。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),其晶格為多個六圓環(huán)相互連接而組成的正交結構。黑磷在前幾年剛剛被科學家們發(fā)現(xiàn)不久,現(xiàn)如今對于黑磷這種新型二維材料的研究還剛剛起步,相關文獻中有關黑磷的電學性能、力學性能特別是不同溫度下的力學性能的報道與研究還比較少。本文針對黑磷在研究中存在的亟待解決的問題,采用分子動力學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的力學性能。此外還模擬研究了單層黑磷的純彎曲的力學性能,主要研究內(nèi)容與成果如下:1.采用分子動力學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)拉伸時的力學性能。研究表明:單層黑磷在4.2K溫度時沿扶手椅型、鋸齒型方向單軸拉伸的楊氏模量分別為24GPa、105GPa,此結果與已有文獻中采用第一性原理的計算結果能夠很好的吻合。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,兩個方向的楊氏模量都在不斷減小。此外,模擬計算得出單層黑磷在4.2K溫度下沿扶手椅型、鋸齒型兩個方向拉伸時鍵長、鍵角以及離面角的變化,從側面驗證了模擬結果的準確性與模擬過程的嚴謹性。2.采用分子動力學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)時的力學性能。研究表明:單層黑磷在4.2K溫度時沿扶手椅型、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,單層黑磷沿兩個方向進行純剪切時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溫度時的模擬結果為例對其進行了理論分析,根據(jù)褶皺波長、振幅以及單層黑磷的泊松比、剪應變之間的關系將模擬結果與理論方法進行了對比,兩者能夠很好的吻合。3.采用分子動力學模擬的方法研究了單層黑磷純彎曲時的力學性能。研究表明:單層黑磷沿扶手椅型、鋸齒型方向純彎曲時的彎曲剛度分別為6.5eV、8.8eV,此結果與已有文獻中采用第一性原理計算的結果能夠很好的吻合。此外結果還表明彎曲角度對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性能,所得的模擬結果與理論結果可為黑磷力學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用也提供了一定的理論支撐與技術支撐。
文內(nèi)圖片：
圖片說明：單層石墨烯平面結構示意圖
[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.
【學位授予單位】：江南大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：O613.62

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