相图热力学在能源材料中的应用-中国材料进展

文章信息/Info

Title:: Phase Diagrams and Thermodynamics of Materials for Energy Applications

Author(s):: Hans J. Seifert; Karlsruhe Institute of Technology, Institute for Applied Materials (IAM-AWP) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany

摘要:: CALPHAD结合关键实验可以探究能源材料体系的多元多相反应。本文介绍了四个基于不同应用背景的合金体系的评估工作：液相烧结的SiC（LPSSiC）体系、转换型锂离子电池体系、掺杂Cr的TiAl基合金体系以及Zr基热障涂层体系。研究结果显示：CALPHAD热力学计算结果可以用于指导关键实验设计，从而进一步明确研究体系的相图和热力学性质。获得的实验数据又可以作为精炼CALPHAD模型和改进模型参数的输入条件。精炼后的模型参数构成的热力学数据库可用于计算各种相图（包括等温截面、垂直截面、可以用来计算可信的相图（等温截面、垂直截面及波动图）及液相面投影图。

Abstract:: CALPHAD in combination with key experiments has been used to investigate multicomponent multiphase reactions in materials systems relevant for energy engineering. Our results for four different such systems are reviewed. Focus is laid on liquid phase sintering of SiC (LPSSiC), conversion-type Lithium batteries, TiAl-based alloys with chromium additions and zirconia-base thermal barrier coatings, respectively. Typically, findings from CALPHAD-type thermodynamic calculations can be used to define key experiments for further clarification of phase diagrams and thermodynamic properties. The experimental data can then be used vice versa as input for refinement of the CALPHAD models and improved assessment of model parameters. All parameters are adjusted by Thermodynamic Optimization. The datasets are then used to calculate reliable phase diagrams (isothermal sections, isopleths, volatility diagrams) and liquidus surfaces.