Architecture of Thermodynamic Databases for Evaluation of Nano-size Alloys Phase Diagrms

(1)利用热力学数据库的Butler’s方程计算了液态合金、熔融离子混合物的表面张力以及铁液与熔渣之间的界面张力。(2)利用体积的吉布斯能和液相的表面张力信息，对由液相和纯固相组成的小颗粒体系的二元相图进行了评价。随着颗粒尺寸的减小，纯组分的熔点降低，液相区增大。这些相关系随粒子体积的变化取决于液相表面张力的组成依赖性。(3)在常规溶液模型的基础上，利用体积尺寸的吉布斯能和表面张力信息对纳米颗粒二元合金相图进行了评价。随着颗粒尺寸的减小，二元相图中液相区域增大，即液体温度降低。当固液相中过量吉布斯能为正且绝对值较大时，颗粒尺寸对相平衡的影响显著。(4)基于以上研究，我们建立了纳米合金相图的热力学数据库。

(1) The surface tension of liquid alloys, molten ionic mixtures and interfacial tension between liquid Fe and molten slag have been evaluated from Butler's equation with thermodynamic databases.(2) Binary phase diagrams of small particle systems, which consist of a liquid phase with pure solid phases, have been evaluated from the information on the Gibbs energy in the bulk and the surface tension of the liquid phase. As the size of the particle decreases, the melting point of the pure component decreases and the liquid phase region is enlarged. These changes of the phase relations with the sire of the particle are dependent upon the composition dependence of the surface tension of the liquid phase.(3) Nano-particle binary alloy phase diagrams have been evaluated from the information on the Gibbs energy and the surface tension of the bulk size on the basis of the regular solution model. As the Size of the particle decreases, the liquid phase region is enlarged in those binary phase diagrams, in other words, the liquids temperature decreases. Effect of the size of the particle on the phase equilibria is remarkable when the excess Gibbs energy is positive and its absolute value is large in solid and liquid phases.(4) Based on the above investigations, we have constructed the thermodynamic databases on the nano-size alloy phase diagrams.