本文選題：第一性原理 + 鋁　； 參考：《中北大學(xué)》2017年碩士論文

【摘要】：傳統(tǒng)的鋁基復(fù)合材料由于其重量輕、高比強(qiáng)度和比剛度、熱膨脹系數(shù)較低、易于加工等一系列優(yōu)良的性能,被廣泛應(yīng)用于民用和軍用領(lǐng)域。然而,普通的鋁合金材料已經(jīng)不能滿足現(xiàn)代工業(yè)高速發(fā)展的需求。為了得到更佳的具有綜合性能的鋁基復(fù)合材料,尋求更合適的增強(qiáng)相是提高其性能的研究重點(diǎn)。石墨烯因具有許多優(yōu)良的物理和化學(xué)性質(zhì)而將它作為鋁基復(fù)合材料的增強(qiáng)相,能夠有效地提高鋁合金的強(qiáng)度、彈性模量等性能。本文基于密度泛函理論的第一性原理計(jì)算研究了鋁原子吸附于本征石墨烯以及摻雜石墨烯的電子結(jié)構(gòu)及其相關(guān)性質(zhì)。利用Material Studio軟件中的CASTEP模塊兒系統(tǒng)地研究了Al原子在本征石墨烯不同吸附位吸附、不同數(shù)目的Al原子吸附于石墨烯穴位以及Al原子吸附于四種摻雜石墨烯體系的吸附結(jié)構(gòu)。本文主要計(jì)算了其電子結(jié)構(gòu)、能量、態(tài)密度、能帶以及電荷轉(zhuǎn)移情況等共六章內(nèi)容。第一章主要介紹了目前鋁基復(fù)合材料、石墨烯增強(qiáng)鋁基復(fù)合材料的國(guó)內(nèi)外研究現(xiàn)狀以及目前實(shí)驗(yàn)中石墨烯增強(qiáng)金屬基復(fù)合材料的一些制備辦法。第二章主要簡(jiǎn)單介紹了本文所用到的基于密度泛函理論的第一性原理的發(fā)展過程、原理。其中,密度泛函理論是主要包括Thomas-Fermi模型,Hoenberg-Kohn定理和Kohn-Sham方程。同時(shí)還簡(jiǎn)單介紹了我們計(jì)算所采用的模擬軟件Material Studio中的Castep程序包。第三章我們運(yùn)用第二章所提到的方法計(jì)算了單/雙鋁原子吸附位置不同對(duì)石墨烯電子結(jié)構(gòu)性能的影響,發(fā)現(xiàn)單原子吸附最優(yōu)的位置為穴位,雙原子最優(yōu)的吸附位置為間位。同時(shí)雙原子吸附石墨烯比單原子吸附石墨烯結(jié)構(gòu)更為穩(wěn)定。第四章是在第三章的基礎(chǔ)上進(jìn)行的,由于雙原子吸附比單原子吸附結(jié)構(gòu)更為穩(wěn)定,考慮隨著吸附鋁原子數(shù)的增多,石墨烯結(jié)構(gòu)的變化。結(jié)果發(fā)現(xiàn),隨著覆蓋度(即吸附Al原子數(shù))的增加,其石墨烯吸附體系越來(lái)越穩(wěn)定。同時(shí)鋁原子的吸附屬于物理吸附。第五章計(jì)算了鋁原子吸附于摻雜石墨烯(摻雜原子:B、N、O、P)表面其電子結(jié)構(gòu)性能的變化。結(jié)果表明鋁原子吸附于氧/磷-石墨烯體系,對(duì)石墨烯結(jié)構(gòu)的破壞較大。其成鍵電荷主要從鋁原子的軌道上轉(zhuǎn)移,并且從差分電荷密度分布圖上看差分電荷分布比較局域,主要集中在鋁原子和摻雜原子之間的電子軌道上。第六章是對(duì)本文工作的總結(jié)以及對(duì)未來(lái)工作的展望。
[Abstract]:Traditional aluminum matrix composites are widely used in civil and military fields because of their light weight, high specific strength and specific stiffness, low thermal expansion coefficient and easy processing. However, the common aluminum alloy can not meet the needs of the rapid development of modern industry. In order to obtain better aluminum matrix composites with comprehensive properties, it is important to seek more suitable reinforcement phase for improving the properties of aluminum matrix composites. Because of its many excellent physical and chemical properties, graphene can be used as the reinforcing phase of aluminum matrix composites, which can effectively improve the strength, elastic modulus and other properties of aluminum alloy. Based on the first principle calculation of density functional theory, the electronic structure and related properties of aluminum atoms adsorbed on intrinsic graphene and doped graphene have been studied in this paper. The adsorption structures of Al atoms at different adsorption sites of graphene, different numbers of Al atoms adsorbed on graphene acupoints and Al atoms adsorbed on four kinds of doped graphene systems have been systematically studied by using the CASTEP module of material Studio software. In this paper, the electronic structure, energy, density of states, energy band and charge transfer are calculated. In the first chapter, the current research status of aluminum matrix composites, graphene reinforced aluminum matrix composites and some preparation methods of graphene reinforced metal matrix composites are introduced. In the second chapter, the development process and principle of the first principle based on density functional theory are introduced briefly. The density functional theory mainly includes the Thomas-Fermi model Hoenberg-Kohn theorem and Kohn-Sham equation. At the same time, we also briefly introduced the simulation software material Studio Castep package. In chapter 3, we use the method mentioned in chapter 2 to calculate the effect of different adsorption sites of single and double aluminum atoms on the electronic structure and properties of graphene. It is found that the best adsorption position of single atom is acupoint and the best adsorption position of diatom is interposition. At the same time, diatomic adsorption of graphene is more stable than monoatomic adsorption of graphene. The fourth chapter is based on the third chapter. Because the diatomic adsorption is more stable than the monatomic adsorption structure, the structure of graphene changes with the increase of the number of aluminum atoms adsorbed. The results show that the graphene adsorption system becomes more and more stable with the increase of coverage (I. E. the number of Al atoms adsorbed). At the same time, the adsorption of aluminum atoms belongs to physical adsorption. In chapter 5, the electronic structure and properties of aluminum atoms adsorbed on the surface of doped graphene are calculated. The results show that the structure of graphene is destroyed by the adsorption of aluminum atoms on the oxygen / phosphorus-graphene system. The bond charge is mainly transferred from the orbit of the aluminum atom, and the differential charge distribution is localized from the differential charge density distribution diagram, which is mainly concentrated in the electron orbit between the aluminum atom and the doped atom. The sixth chapter is a summary of the work of this paper and prospects for future work.
【學(xué)位授予單位】：中北大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O613.71;TB333

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