摘要
研究修改计算式中电负性参数φ*,考虑合金化过程中不同元胞边界上电子化学势差会对合金形成能产生负的贡献,提出Miedema模型中参数φ*的计算表达式。结果表明:参数φ*的计算值与功函数值比较接近,与功函数值相比,其最大相对误差在12.0%以内,平均误差低于5.0%,计算得到的稀土铝合金系统混合焓与实验值更接近。
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.
出处
《中国有色金属学报》
EI
CAS
CSCD
北大核心
2009年第9期1625-1631,共7页
The Chinese Journal of Nonferrous Metals
基金
国家重点基础研究发展计划资助项目(2005CB623706)
国家杰出青年科学基金资助项目(50525413)
关键词
铝合金
稀土元素
MIEDEMA模型
功函数
混合焓
aluminum alloys
rare earth elements
Miedema model
work function
mixing enthalpy
