文章信息/Info

Title:

Phase Diagrams and Thermodynamics of Materials for Energy Applications

作者:

Hans J. Seifert

Author(s):

Hans J. Seifert

Karlsruhe Institute of Technology, Institute for Applied Materials (IAM-AWP) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany

關鍵詞:

能源材料; CALPHAD; LPSSiC; 鋰離子電池; TiAl基合金; 熱障涂層

DOI:

10.7502/j.issn.1674-3962.2015.04.05

文獻標志碼:

A

摘要:

CALPHAD結合關鍵實驗可以探究能源材料體系的多元多相反應。本文介紹了四個基于不同應用背景的合金體系的評估工作：液相燒結的SiC（LPSSiC）體系、轉換型鋰離子電池體系、摻雜Cr的TiAl基合金體系以及Zr基熱障涂層體系。研究結果顯示：CALPHAD熱力學計算結果可以用于指導關鍵實驗設計，從而進一步明確研究體系的相圖和熱力學性質。獲得的實驗數據又可以作為精煉CALPHAD模型和改進模型參數的輸入條件。精煉后的模型參數構成的熱力學數據庫可用于計算各種相圖（包括等溫截面、垂直截面、可以用來計算可信的相圖（等溫截面、垂直截面及波動圖）及液相面投影圖。

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.