Thermodynamic investigations to enhance materials performance for manufacturing and energy systems applications

热力学在促进各种材料和工艺的科学研究和工程设计方面发挥着不可或缺的作用，例如腐蚀，制造，能源系统等等。该领域的进展旨在更好地了解材料行为，最终目标是提高性能和安全性，同时减少气候变化等负面环境影响。商业热力学软件促进了这一目标的使用传统的模型，这是由一系列的实验验证。 拟议研究计划的长期目标是在理论，计算和实验热力学方面开发平衡的科学方法，以更好地了解材料行为，特别关注制造和能源系统应用。本提案的短期目标将集中于以下三个主题：A）软件开发，B）模型开发，以及C）实验活动。加拿大将从以下方面受益：主题A将开发一套最先进的开放源码软件工具，使工业界、政府和学术界能够进行科学研究和工程设计;主题B将开发高保真模型，将热力学计算与多物理编码结合起来，以提高预测能力，从而推动这一领域的发展;最后，主题C将涉及一系列的实验测量，以验证上述模型，这使人们相信数值预测是正确的。 通过拟议的研究计划，9名学生将接受培训，获得对行业有吸引力的技能。此外，所有研究生将被鼓励在国家科学实验室追求学生交流的机会，这将通过申请人在加拿大和国外的许多正在进行的合作成为可能。鼓励学生交流的目的是为学生提供更广泛的经验和获得国家实验室独特的研究设施，同时也为他们提供建立专业网络的机会;这两者都将有助于他们毕业后获得就业。

Thermodynamics plays an integral role in facilitating scientific research and engineering design of a wide array of materials and processes, such as corrosion, manufacturing, energy systems and much more. Advances in the field are aimed at better understanding material behaviour with the ultimate goal of enhancing performance and safety, while reducing negative environmental effects such as climate change. Commercial thermodynamic software have facilitated this objective with the use of conventional models, which are validated by a series of experiments. The long-term objective of the proposed research program is to develop a balanced scientific approach in theoretical, computational and experimental thermodynamics to better understand material behaviour with a particular focus on manufacturing and energy systems applications. Short-term objectives of this proposal will be focused on the following three themes: A) software development, B) model development, and C) experimental activities. Canada will benefit in the following ways: Theme A will produce a state-of-the-art software toolset that will be made open-source, which will enable scientific research and engineering design in industry, government and academia; Theme B will advance the field by developing high fidelity models that couple thermodynamic computations with multi-physics codes to enhance predictive capabilities; finally, Theme C will involve a series of experimental measurements to validate the foregoing models, which gives confidence that numerical predictions are correct. Through the proposed research program, 9 students will be trained with highly sought after skills that will be attractive to industry. Furthermore, all graduate students will be encouraged to pursue student exchange opportunities at national scientific laboratories, which will be made possible through the applicant's many on-going collaborations in both Canada and abroad. The intent of encouraging student exchange is to provide students with a broader level of experience and access to research facilities that are uniquely offered at a national laboratory while also providing them opportunities to build their professional networks; both will help them to secure employment post-graduation.