(北京工業(yè)大學 材料科學與工程學院，北京 100022)
摘 要: 研究修改計算式中電負性參數φ*，考慮合金化過程中不同元胞邊界上電子化學勢差會對合金形成能產生負的貢獻，提出Miedema模型中參數φ*的計算表達式。結果表明：參數φ*的計算值與功函數值比較接近，與功函數值相比，其最大相對誤差在12.0%以內，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。
關鍵字: 鋁合金；稀土元素；Miedema模型；功函數；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
