本文選題：Si熔體 + 分子相互作用體積模型��； 參考：《昆明理工大學(xué)》2017年碩士論文

【摘要】：與傳統(tǒng)能源相比,太陽能發(fā)電具有清潔節(jié)約、安全便捷、資源豐富等優(yōu)點(diǎn),是可再生的綠色環(huán)保能源。太陽能多晶硅(SOG-Si)是太陽光電轉(zhuǎn)化的關(guān)鍵材料,具有制備工藝相對成熟、生產(chǎn)成本低及電池產(chǎn)品穩(wěn)定等優(yōu)點(diǎn)。目前,采用濕法冶金、合金精煉、真空精煉等方法提純冶金級硅的冶金法由于建設(shè)周期短、生產(chǎn)能耗低、污染低等眾多優(yōu)點(diǎn)受到普遍關(guān)注。冶金法的各項(xiàng)工藝與硅熔體中各結(jié)構(gòu)單元的熱力學(xué)性質(zhì)息息相關(guān),但由于高溫測定實(shí)驗(yàn)難度大造成相關(guān)工作嚴(yán)重不足。因此,通過模型模擬的方法獲得Si基二元及多元體系的熱力學(xué)性質(zhì)將有很大的現(xiàn)實(shí)意義與指導(dǎo)價(jià)值。將獲得的計(jì)算數(shù)據(jù)與文獻(xiàn)報(bào)道值進(jìn)行對比,驗(yàn)證了模型及方法的有效性與可靠性,為Si基熔體的熱力學(xué)描述及冶金法提純多晶硅奠定理論基礎(chǔ)。本文采用MIVM模型計(jì)算了 Si-j(j=B、Mn、Ni)二元Si基熔體各組元的活度、無限稀活度系數(shù)等熱力學(xué)性質(zhì),獲得了 1700-1900K溫度范圍內(nèi),Si-j(j=B、Mn、Ni)二元Si基熔體中組元j的自相互作用系數(shù)等熱力學(xué)數(shù)據(jù)�；谝陨辖Y(jié)果,進(jìn)一步計(jì)算了三元Si基熔體:Si-Fe-j(j=Al、B、Mn)、Si-Al-Ni各組元的活度,獲得了 1750-1900K溫度范圍內(nèi),Si-Al-Ni三元Si基熔體中A1與Ni的交相互作用系數(shù)與溫度的表達(dá)式:εNiAl=-1.5136+5482.8088/T,以及1700-1900K溫度范圍內(nèi)Si-Fe-Mn三元Si基熔體中Fe與Mn的交相互作用系數(shù)與溫度的表達(dá)式:εMnFe=1.8825+2891.0303/T,并繪制了各體系的三元等活度相圖�；诠泊胬碚撃Ｐ陀�(jì)算了 Si-j(j=P、Al、Fe、Ca)二元Si基熔體各結(jié)構(gòu)單元的活度等熱力學(xué)性質(zhì),獲得了 1723-1873K溫度范圍內(nèi),Si-j(j=P、Al、Fe、Ca)二元Si基熔體中組元j的自相互作用系數(shù)等熱力學(xué)數(shù)據(jù)�；谝陨辖Y(jié)果,計(jì)算了三元Si基熔體:Si-Fe-j(j=Ca、P)各結(jié)構(gòu)單元的活度,獲得了 1723-1873K溫度范圍內(nèi),Si-Fe-j(j=Ca、P)兩個三元Si基熔體中組元Fe.與組元j(j=Ca、P)間的交相互作用系數(shù)與溫度的關(guān)系表達(dá)式,并繪制了各體系的三元等活度相圖。通過熱力學(xué)推導(dǎo)發(fā)現(xiàn),在1723K溫度條件下,Si-Fe-Ca三元硅基熔體中雜質(zhì)Ca(500-2500ppmw)的活度小于 CaSi 和 CaSi2 的活度,Fe(500-1500ppmw)的活度小于FeSi和FeSi2的活度,且CaSi2的活度大于CaSi,FeSi2的活度大于FeSi。
[Abstract]:Compared with traditional energy, solar power has the advantages of clean, economical, safe and convenient, rich in resources and so on. Solar polysilicon (SOG-Si) is a key material for solar photovoltaic conversion, which has the advantages of relatively mature preparation process, low production cost and stable battery products. At present, the metallurgical process of purifying metallurgical grade silicon by hydrometallurgy, alloy refining and vacuum refining has attracted widespread attention due to its advantages such as short construction period, low energy consumption and low pollution. The metallurgical process is closely related to the thermodynamic properties of the structural units in the silicon melt, but the related work is seriously deficient due to the difficulty of the high temperature measurement experiment. Therefore, it is of great practical significance and guiding value to obtain the thermodynamic properties of Si-based binary and multicomponent systems by the method of model simulation. By comparing the calculated data with the reported data, the validity and reliability of the model and method are verified, which lays a theoretical foundation for the thermodynamic description of Si based melt and the metallurgical purification of polysilicon. In this paper, the thermodynamic properties of component activity and infinite dilute activity coefficient of Si base melt are calculated by using MIVM model. The thermodynamic data such as the self-interaction coefficient of component j in binary Si based melt are obtained in the temperature range of 1700-1900 K. On the basis of the above results, the activity of Si-Fe-JJ element in Si-based ternary melt is further calculated, and the activity of Si-Al-Ni component in Si-Al-Ni alloy is calculated. The expressions of interaction coefficient and temperature between Al and Ni in Si-Al-Ni ternary Si-based melt at 1750-1900 K were obtained: 蔚 NiAl=-1.5136 5482.8088 / T, and the interaction coefficient and temperature of Fe and mn in Si-Fe-Mn ternary Si based melt at 1700-1900 K. The formula is 蔚 MnFe=1.8825 2891.0303 / T, and the ternary isoactivity diagram of each system is drawn. Based on the coexistence theory model, the thermodynamic properties of the structure units of Si-jjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjjpjPnAlAlAlFeFeNCa-Ca2) binary Si based melt are calculated. The thermodynamic data such as the self-interaction coefficient of component j in the binary Si-based melt are obtained in the temperature range of 1723-1873K. Based on the above results, the activity of the structural units of the three-component Si based melt of 1: Si-Fe-Fe-jnjCa-CaP) has been calculated, and the component Fein in two ternary Si-based melts has been obtained in the temperature range of 1723-1873K. The relationship between the interaction coefficient and the temperature between the interaction coefficient and the component JJ JJ CaP) is expressed, and the ternary isoactivity phase diagrams of each system are plotted. It is found by thermodynamic derivation that the activity of impurity Ca500-2500ppmwin Si-Fe-Ca ternary silicon-based melt at 1723K is smaller than that of CaSi and CaSi2. The activity of CaSi2 is smaller than that of FeSi and FeSi2, and the activity of CaSi2 is larger than that of CaSiFeSi2.
【學(xué)位授予單位】：昆明理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：TN304.12

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