本文選題：電子玻璃 + 經(jīng)典分子動力學(xué)��； 參考：《燕山大學(xué)學(xué)報》2017年04期

【摘要】：電子玻璃是應(yīng)用于電子、微電子、光電子領(lǐng)域的一類高技術(shù)產(chǎn)品,隨著電子產(chǎn)品的輕薄化需求越來越高,超薄電子玻璃的研究成為國內(nèi)外研究重點(diǎn)。本文利用經(jīng)典分子動力學(xué)對比研究了鈉鈣硅酸鹽玻璃和高堿高鋁硅酸鹽玻璃的微觀結(jié)構(gòu)和堿金屬離子的擴(kuò)散行為。模擬統(tǒng)計了兩種電子玻璃中的徑向分布函數(shù),Si-O鍵長約為0.161 nm,Al-O鍵長約為0.174 nm,與文獻(xiàn)值對比驗(yàn)證了模擬結(jié)果的可靠性。鍵長鍵角分析結(jié)果表明,玻璃體系中陽離子與O的作用力大小順序?yàn)镾iAlMgCaNaK;網(wǎng)絡(luò)外體使[SiO_4]四面體和[AlO_4]四面體發(fā)生變形,由于Al-O之間的作用力稍弱,變形程度更大。[SiO_4]四面體和[AlO_4]四面體的連接能夠提供更寬的離子擴(kuò)散通道,高堿高鋁硅酸鹽玻璃模擬計算700 K時Na~+的擴(kuò)散系數(shù)約為4.22×10~(-11)m~2/s,K~+約為0.76×10~(-11)m~2/s。
[Abstract]:Electronic glass is a kind of high-tech products applied in the fields of electronics, microelectronics and optoelectronics. With the increasing demand for the thinning of electronic products, the research of ultra-thin electronic glass has become the research focus at home and abroad. In this paper, the microstructure and diffusion behavior of alkali metal ions in sodium calcium silicate glass and high alkali high aluminum silicate glass have been studied by means of classical molecular dynamics. The radial distribution function (RDF) Si-O bond length of two kinds of electronic glasses is estimated to be about 0.161 nm and the length of Al-O bond is about 0.174 nm. The bond angle analysis results show that the order of interaction force between cation and O in glass system is SiAlMgCaNaK, and the external network causes deformation of [SiO_4] tetrahedron and [AlO_4] tetrahedron. The connection between [SiO_4] tetrahedron and [AlO_4] tetrahedron can provide a wider ion diffusion channel, and the diffusion coefficient of Na ~ (2 +) is about 4.22 脳 10 ~ (-1) ~ (-1) ~ (-1) ~ (-1) ~ (-1) (K ~ (~) ~ 0.76 脳 10 ~ (-1) ~ (-11) m ~ (2) 路s ~ (-1) for high alkali-high aluminosilicate glasses at 700K.
【作者單位】： 浙江大學(xué)材料科學(xué)與工程學(xué)院;浙江大學(xué)硅材料國家重點(diǎn)實(shí)驗(yàn)室;
【基金】：“十三五”國家重點(diǎn)研發(fā)計劃資助項目(2016YFB0303700)
【分類號】：TQ171.7

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