Coupled thermal analysis and thermodynamic modeling research for advanced computer-aided materials design

到目前为止，还没有严格的方法来选择一组元素来创建具有特定属性的材料。然而，为了研究任何元素组合的可能性，热力学信息无疑是第一步。尽管热力学是理解和设计材料的基础，但硬数据和全面的模型非常缺乏。然而，近年来，随着计算技术和软件的改进，基于热力学原理或由热力学原理推动的材料设计得到了很大的发展。此外，优化材料加工的热力学方法也取得了相当大的进展，并将继续渗透到该行业。为了开发一种合理的材料和材料工艺设计方法，必须加快对先进材料热力学性质的了解。基于新获得的热力学数据的改进热力学建模也是必要的。然而，尽管相图测量具有重要意义，但由于相图测量昂贵且耗时，近年来很少进行系统的实验研究。目前只有非常有限的被认为具有重大工业意义的材料系统正在进行实验研究。因此，要使新材料的热力学研究与材料的发展保持同步，就必须创新新的研究方法。在这项工作中，将利用一种创新的耦合热分析实验和热力学建模方法，对燃料电池材料、生物医学玻璃、航空航天材料和轻合金等新材料进行热力学研究。作为这项研究的结果，将汇编一个无价的计算机化热力学数据库。该数据库将用于先进的计算机辅助材料设计和工艺分析，这将大大减少实验费用和开发先进材料的时间。这项研究将有益于广泛的领域，包括燃料电池、生物医学工程、航空航天、电子、轻合金、化学加工、玻璃、陶瓷和核能。

There is, as yet, no rigorous approach to select a group of elements to create a material with specified properties. However, in order to examine the possibilities of any combination of elements, thermodynamic information is undoubtedly the first step. Even though thermodynamics is fundamental to the understanding and design of materials, hard data and comprehensive models are in very short supply. However, in recent years, with the improvement of computational techniques and software, design of materials based on, or facilitated by, thermodynamic principles has gained much ground. Moreover, thermodynamic approaches to optimize materials processing has also gained considerable ground, and will continue to penetrate the industry. In order to develop a rational approach to materials and materials processing design, knowledge of thermodynamic properties of advanced materials must accelerate. Improved thermodynamic modeling based on newly acquired thermodynamic data is also required. In spite of its significance, however, since phase diagram measurement is expensive and time-consuming, systematic experimental studies have rarely been performed in recent years. Only very limited materials systems of perceived major industrial interest are currently being investigated experimentally. Therefore, new innovative methodology must be invented in order to continue the thermodynamic research on new materials pace with the advance of materials. In this work, thermodynamic research for new materials such as fuel cell materials, bio-medical glasses, aerospace materials and light alloys will be carried out using an innovative coupled thermal analysis experiment and thermodynamic modeling method. As a result of the research, an invaluable computerized thermodynamic database will be compiled. This database will be used for advanced computer-aided material design and process analysis, which will drastically reduce the experimental expense and time to develop advanced materials. The research will be of benefit to a wide range of areas, including fuel cell, bio-medical engineering, aerospace, electronics, light alloys, chemical processing, glasses, ceramics and nuclear.