CALCULATION OF THE SURFACE TENSION OF LIQUID METAL LI AND ITS TEMPERATURE DERIVATIVE
-
摘要: 本文用梯度近似下的密度泛函理论计算了液态金属Li的表面张力及其温度导数,本文提出了一种确定四个计算参数的新方法,即由液体在熔点和零压下的等温压缩系数与密度的实验值以及定义式η=π/6σ~(3n)和极值条件dF/dη=0来联立求解赝势参数,,刚球直径σ和刚球填充分数η四个待定参数,计算的表面张力及其温度导数与实验值符合较好。Abstract: The surface tension of liquid metal Li and its temperature derivative are calculated using the density-functional theory within the gradient approximation[1]. A new method for the determination of four parameters is proposed. In the method the pseudopotential parameters rc and rco, the hard-sphere diameter σ, and the hard-sphere packing fraction η are evaluated simultaneously using the experimental data of the isothermal compressibility and density of the liquid at meltingpoint and zero pressure, the defini...
-
Key words:
- surface tention /
- liquid metal Li /
- density-functional theory
-
点击查看大图
计量
- 文章访问数: 2242
- HTML全文浏览量: 75
- PDF下载量: 660
- 被引次数: 0
下载:
