固液介面微观结构的分析及张力计算

ANALYSIS OF THE MICROSTRUCTURE OF A SOLID LIQUID INTERFACE AND CALCULATION OF THE INTERFACE TENSION

应用密度泛函理论计算了固—液介面的张力．首先讨论了两种广泛应用的密度泛函方案——局域的和非局域的泛函，比较了它们的优点和缺点，从而建立了自己的亥姆霍兹自由能泛函，发挥了局域密度泛函的优点，又减少了它的严重计算繁杂性．

The solid liquid interface tension is computed with density functional theory.Two widely used approaches of the theory,i.e,local and non local functional,are investigated firstly.Being based on comparision of advantage and disadvantege of the two approaches,a new Helmholtz free energy is proposed to remain the advantage of the non local functional theory and considerably decrease complication of computation.The result is much better in consistency with experiment.