本书针对相应光伏材料和储氢合金材料体系中S-Sb、Cu-S-Sb、Se-Sn-Te、V-Zr、Ti-V-Zr、Fe-Si-Zr体系为对象，通过实验研究相平衡关系、组织结构及凝固路径，获得体系内化合物晶体结构及相平衡的准确信息，利用CALPHAD技术对该体系进行热力学优化、建立相应体系的热力学数据库。深入分析体系内所有相的成分空间、温度范围、相转变途径以及获得稳定相结构的有效形成条件和组织演化规律，揭示相平衡计算和相组成设计的紧密关联，实现制备过程中组分的精确调控，为太阳能电池材料和储氢合金材料体系的合金设计、组织控制和工艺优化提供坚实的理论支撑。

Chapter 1 Introduction
1.1 Background and motivation
1.2 Objectives
1.3 Structure of the book
Chapter 2 Literature Review
2.1 Methods for phase diagram determination
2.1.1 Equilibrated alloy for phase diagrams determination
2.1.2 Diffusion couples for phase diagram determination
2.1.3 Analysis measurements for phase diagram determination
2.2 CALPHAD(Calculation of Phase Diagram)calculation technology
2.2.1 CALPHAD development history
2.2.2 CALPHAD process
2.2.3 CALPHAD application
2.2.4 Thermodynamic calculation principles
2.2.5 Thermodynamic models
2.2.6 Basic processes of thermodynamic functions
Chapter 3 Thermodynamic Calculation of the S-Sb System and Cu-s-Sb System
3.1 Introduction
3.2 The phase diagram information of the Cu-S-Sb system
3.2.1 The Cu-S system
3.2.2 The Cu-Sb system
3.2.3 The S-Sb system
3.2.4 The Cu-S-Sb system
3.3 Thermodynamic models
3.3.1 Liquid phase
3.3.2 Solution phase
3.3.3 Intermetallic compound
3.4 Study procedure
3.4.1 Experimental procedure
3.4.2 Assessment procedure
3.4.3 Results for the S-Sb binary system
3.4.4 Results for the Cu-S-Sb ternary system
3.5 Conclusions
Chapter 4 Experimental Investigation and Thermodynamic Modelling of the Se-Sn-Te System
4.1 Introduction
4.2 Experimental procedures
4.3 Literature information
4.3.1 The Se-Sn system
4.3.2 The Sn-Te system
4.3.3 The Se-Te system
4.3.4 The Se-Sn-Te system
4.4 Thermodynamic calculation
4.4.1 Thermodynamic model
4.4.2 Assessment procedure
4.5 Results and discussion
4.5.1 Experimental investigation
4.5.2 Thermodynamic optimization
4.6 Conclusions
Chapter 5 Thermdoynamic Modelling of the V-Zr System Supported by Key Experiments
5.1 Introduction
5.2 Phase diagram information
5.2.1 Phase diagram data
5.2.2 Thermodynamic optimization results in literature
5.3 Experimental procedures
5.4 Thermodynamic model
5.4.1 Pure elements
5.4.2 Solution phases
5.4.3 Intermetallic compound
5.5 Results and discussion
5.5.1 Experimental investigation
5.5.2 Thermodynamic optimization
5.6 Conclusions
Chapter 6 Experimental Investigation and Thermdoynamic Modelling of the Ti-V-Zr System
6.1 Introduction
6.2 Literature information
6.2.1 The Ti-V system
6.2.2 The Ti-Zr system
6.2.3 V-Zr system
6.2.4 Ti-V-Zr system
6.3 Experimental procedures
6.4 Thermodynamic modelling
6.4.1 Thermodynamic model
6.4.2 Modelling procedure
6.5 Results and discussion
6.5.1 Experimental investigation
6.5.2 Thermodynamic optimization
6.6 Conclusions
Chapter 7 Experimental Investigation and Thermdoynamic Modelling of the Fe-Si-Zr System
7.1 Introduction
7.2 Literature information
7.2.1 The Fe-Si system
7.2.2 The Fe-Zr system
7.2.3 The Si-Zr system
7.2.4 The Fe-Si-Zr system
7.3 Experimental investigation
7.3.1 - Experimental procedures
7.3.2 Experimental results
7.4 Thermodynamic modelling
7.4.1 Thermodynamic models
7.4.2 Assessment procedure
7.4.3 Thermodynamic optimisation results
7.5 Conclusions
Chapter 8 Conclusions and Recommendations
8.1 Summary and conclusions
8.2 Recommended future work
References