(北京工業(yè)大學(xué) 材料科學(xué)與工程學(xué)院，北京 100022)
摘 要: 研究修改計算式中電負(fù)性參數(shù)φ*，考慮合金化過程中不同元胞邊界上電子化學(xué)勢差會對合金形成能產(chǎn)生負(fù)的貢獻，提出Miedema模型中參數(shù)φ*的計算表達式。結(jié)果表明：參數(shù)φ*的計算值與功函數(shù)值比較接近，與功函數(shù)值相比，其最大相對誤差在12.0%以內(nèi)，平均誤差低于5.0%，計算得到的稀土鋁合金系統(tǒng)混合焓與實驗值更接近。
關(guān)鍵字: 鋁合金；稀土元素；Miedema模型；功函數(shù)；混合焓
aluminum alloys with rare earth elements
（School of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China）
Abstract:The difference of the electron chemical potential energy between the atom cells in the calculated aluminum alloys was considered to have a negative effect on the formation energy of the alloy system. The function of parameter φ* to the thermodynamic calculation was assessed and a new formula about the parameter φ* for rare earth elements were established. The results show that the calculated value through the proposal parameter φ* is near to the system work function, and the maximum relative error is within 12.0% while the average relative error is less than 5.0%. The calculated mixing enthalpy values of the alloys are much closer to the published experimental results.
Key words: aluminum alloys; rare earth elements; Miedema model; work function; mixing enthalpy
