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

先进计算机辅助材料设计的耦合热分析和热力学建模研究

• 批准号: 356296-2008
• 负责人: Jung, InHo
• 金额: $ 1.89万
• 依托单位: McGill University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=496783
• 关键词: Coupled; thermal; analysis; thermodynamic; modeling

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.

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，为了检验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促进的材料设计已经取得了很大进展。此外，优化材料加工的热力学方法也取得了相当大的进展，并将继续渗透到行业中。为了开发一种合理的材料和材料加工设计方法，必须加速了解先进材料的热力学性质。还需要基于新获得的热力学数据改进热力学建模。然而，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材料系统被认为具有重大工业利益，正在进行实验研究。因此，为了使新材料的热力学研究跟上材料的发展步伐，必须发明新的创新方法。在这项工作中，将采用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、生物医用玻璃、航空航天材料和轻合金等新材料进行热力学研究。作为研究的结果，将编制一个宝贵的计算机热力学数据库。该数据库将用于先进的计算机辅助材料设计和工艺分析，这将大大减少开发先进材料的实验费用和时间。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。