Rare-earth Compounds Thermodynamic Database Computing

The Rare Earth Compound Thermodynamic Database is a key constituent of the Rare Earth Physicochemical Property Database since it provides basic data for the derivation of physical and chemical properties of compounds. A complete database software is a comprehensive engineering software that includes functions such as database searching, maintenance and calculation, graph-drawing and process simulation. The main foci of this study are the actual contents and storage modes of the thermodynamic database, the calculation model of related thermodynamic data, and the realization of the calculation programs.The thermodynamic data in this database are cited from classic experimental results or published thermodynamics manuals. In this study, the main cotenants include the basic data and its storage mode, correlated thermodynamic data calculate model and implement procedures. In our thermodynamic data database, the basic contents we selected as followed.1) Based on the phase of compound, noting and calculating thermodynamic data individually;2) Heat capacity is expressed temperature function;3) Molar formation enthalpy, standard entropy of each phase will be unified to 298.15 K, and simplified the calculate formula of enthalpy and entropy;4) Adopted nonstandard calculated data of Gibbs function to simplified the calculation process;5) Present the correlated calculation formula and process logic.To better apply this database software, this paper discussed the selection of international units, expression of calculation results, format of molecular formulae, and other pertinent topics. This paper also discussed some assistance programs of the thermodynamic database software, such as programs of chemical equation balancing and element analysis of a compound's molecular formula, since all of these are essential for acomplete thermodynamics software.The scope of this study was circumscribed to the determination of the basic data contents of Rare Earth Compound Thermodynamic Database. However, this database can serve as a preface to further development in this area in the future, especially for the calculation and drawing of general phase graphs. Additionally, the applicability of the data in the thermodynamics database can be broadened to other uses by correlation with known relative parameters. The availability of this kind of software can facilitate the study of compounds and, in doing so, can serve as a valuable tool to expedite the development of the Rare Earth industry.