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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.
Moore’s volume, density, thermal expansion coefficient, elastic constant, thermal conductivity and so on are the basic physical properties of the material.The database built for these physical properties is an important part of the basic database of material design.The thermodynamic database provides the phase change driving force for the dynamic simulation Similarly, the physical property database can also provide the necessary physical parameters for dynamics and tissue simulation such as volume, lattice constant, lattice mismatch, elastic energy and interface energy, etc. Using phase diagrams CALPHAD method to establish the physical properties of the database combined with the thermodynamic database can be obtained in the system phase composition, phase composition and phase components and thermodynamic properties of the system at the same time, the composition of the system and the overall system Physical properties.In this paper, we discussed in detail the establishment of various volumetric models describing the molar volume from pure to multi-heterogeneous material systems from low to above melting point, ranging from atmospheric pressure to high pressure.