Cu摻雜6000系鋁合金中β？相的第一性原理研究Cu摻雜6000系鋁合金中β？相的第一性原理研究First-principles study of β？ phase in Cu doped 6000-series aluminum alloys 采用基于密度泛函理論的投影綴加平面波方法和廣義梯度近似，研究Cu摻雜對(duì)6000系鋁合金中主要強(qiáng)化相β？相(Mg5Al2Si4)的幾何結(jié)構(gòu)、相穩(wěn)定性和電子結(jié)構(gòu)的影響。結(jié)果表明：β？相的晶胞參數(shù)與文獻(xiàn)報(bào)道相符。摻雜Cu后體系的晶胞形狀發(fā)生微小變形且體積減小，而不同摻雜濃度和摻雜位置對(duì)摻Cu結(jié)構(gòu)Mg5-xAl2-ySi4Cux+y的幾何性質(zhì)影響不同，進(jìn)而影響β？相和Al基體之間的晶格錯(cuò)配度；Cu既替代Mg1又替代Al原子和Cu只替代Al原子的結(jié)構(gòu)在合金中更容易形成，而Cu只替代Mg1原子的結(jié)構(gòu)在合金中不易形成，該計(jì)算結(jié)果與實(shí)驗(yàn)報(bào)道相符。電子結(jié)構(gòu)分析表明，摻雜Cu后形成的Mg5-xAl2-ySi4Cux+y相結(jié)構(gòu)的穩(wěn)定性和體系在費(fèi)米能級(jí)附近的贗能隙密切相關(guān)。 β？(Mg5Al2Si4) phase is the main strengthening phase in 6000-series aluminum alloys. The effect of Cu-doping on the geometrical structure, the phase stability and the electronic properties of β？(Mg5Al2Si4) phase were investigated by using projector augmented wave method and the generalized gradient approximation based on density functional theory. The results show that the calculated equilibrium lattice parameters of β？ phase are in good agreement with available experimental results. After Cu incorporates into β？ phase, the cell shape changes slightly and the cell volume decreases. Various doping contents and doping sites result in various geometrical properties of Cu-doped structures, which then impacts the lattice mismatch between β？ and Al matrix. The structures in which Cu atoms replace both Mg1 and Al atoms, or only replace Al atoms are easier to form in the alloys, while it is harder to form in the alloys for the structures, in which Cu atoms only replace Mg1 atoms, which is supported by experimental results. The analysis of electronic structures shows that the phase stability of the Cu-doped structures Mg5-xAl2-ySi4Cux+y is closely related to the pseudo gap near the Fermi level. 全文下載：https://pan.baidu.com/s/12E2buSfierA8dcG1balDDQ? 作為值得信賴的合作伙伴和高品質(zhì)金屬合金的半成品供應(yīng)商，通項(xiàng)公司擁有完善的服務(wù)體系和專業(yè)的團(tuán)隊(duì)。在同客戶交易的過程中，我們力求根據(jù)不同的應(yīng)用需求將我們的產(chǎn)品做到精益求精。針對(duì)當(dāng)前和未來的市場(chǎng)需求，通項(xiàng)公司致力于為客戶提供優(yōu)秀的金屬材料解決方案。 TXCO has been a reliable partner and supplier of sophisticated and high-quality semi-finished products maed of alloys. In dialogue with our customers, we optimise our products to meet the specific application requirements. TXCO develops the superior alloy material solutions for current and future challenges. 獲取更多我們供應(yīng)的產(chǎn)品和服務(wù)信息，請(qǐng)致電086-021-3113 6111或發(fā)電子郵件service@txco.ltd聯(lián)系我們，您也可以通過微信，微博，領(lǐng)英，臉書，推特和谷歌+與我們互動(dòng)。 For more information on the products and services that we supply, call us at 086-021-3113 6111 or email us at service@txco.ltd. You can also get in touch on social media, we are constantly active on Weixin, Weibo, LinkedIn, Facebook, Twitter and Google+.
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