摘要：摩尔体积、密度、热膨胀系数、弹性常数、热导率等是材料的基本物理性质.针对这些物理性质建立的数据库是材料设计基础数据库的重要组成部分.热力学数据库为动力学模拟提供相变驱动力和相平衡数据,同样地,物理性质数据库也可为动力学和组织模拟提供必要的物理参数,如体积、点阵常数、点阵错配度、弹性能和界面能等数据.使用基于相图计算(CALPHAD)方法建立的物理性质数据库结合热力学数据库,可以在计算多元多相材料体系的相平衡、组成相的相分数和相成分以及热力学性质的同时,获得体系中各组成相和体系总体的物理性质.本文详细讨论了从纯物质到多元多相材料体系、从低温到熔点以上、从常压至高压范围描述摩尔体积的各类体积模型的建立方法.

摘要：Databases concerning basic physical properties of materials,such as molar volume,density,thermal expansion coefficient,elastic constants,thermal conductivity,etc.,are essential parts of the underlying knowledge for materials *** thermodynamic databases provide chemical driving forces and phase equilibrium data,physical property databases provide essential physical parameters,such as volume,lattice constant,lattice misfit,elastic energy,interfacial energy,etc.,for phase transformation and microstructure *** with thermodynamic databases,physical property databases established on the basis of the calculation of phase diagram(CALPHAD)method can be used to calculate physical properties together with phase equilibria,phase fractions,phase compositions,and thermodynamic properties for multi-component and multi-phase material systems and for the constituent *** this paper,we will discuss in detail various volume models based on the CALPHAD method which are capable of describing experimental data in a wide range from cryogenic temperatures to melting points,from the atmospheric pressure to high pressures for pure substances as well as multi-component and multiphase materials.