Thermodynamic and physical property models for the production of greener aluminum alloys

该研发项目旨在生产更环保的铝和先进的铝合金，是蒙塔尔理工学院、美国铝业公司、康斯特利姆公司、埃莱斯公司、海德鲁铝业公司和力拓公司的合作伙伴关系，CRITM和NSERC提供资金。它的目的是为这些合作伙伴提供热力学相平衡模型和多尺度物理化学模型，其基础是通过第一性原理模拟和对实验结果的临界分析对由物理关系得出的方程进行校准，以便集成到铝及其合金生产过程的高级模拟工具中。该项目分为两个研究轴心：1)“氧化铝还原工艺以实现更环保的铝”，以及2)“金属合金、液态金属处理和回收”。在第一轴框架内开发的模型旨在1)更好地模拟电极(碳或惰性)的行为，2)更好地模拟有害杂质(铁、磷、碳尘)在电解过程中的行为，所有这些都是为了改善电解的能量性能，减少有害排放(二氧化碳和氟)。第二轴的模型旨在改进铝合金的铸造和热转变模拟，以开发性能更好、更能支持多次循环的新合金，同时提高我们在原子水平上对这些合金的基本理解。培养高素质的人才是造就新一代工程师和科研人员的关键。项目的预期成果是，通过使用该项目将提供的最先进的模型，我们的产业合作伙伴将能够1)加强开发和解决与实施新的放氧铝还原技术相关的关键问题，2)减少现有冶炼厂的碳消耗和二氧化碳排放，3)以非试错法设计新型高性能铝合金的设计方案，4)设计新一代先进铝合金的回收技术(包括Li、Fe、Ti、Zr、Cr等)。由于加拿大是最大的铝生产国，而且铝冶炼排放大量二氧化碳，该项目可能会提高这一重要行业的长期生存能力。

This R&D project to produce greener aluminum and advanced aluminum alloys is a partnership between Polytechnique Montréal, Alcoa, Constellium, Elysis, Hydro Aluminium and Rio Tinto with CRITM and NSERC funding. It aims to provide these partners with thermodynamic phase equilibrium models and multi-scale physicochemical models based on the calibration of equations derived from physical relations by first principles simulations and by the critical analysis of experimental results in order to be integrated into advanced simulation tools for the production processes of aluminum and its alloys. The project is divided into 2 research axes: 1) « alumina reduction processes for greener aluminum », and 2) « metallic alloys, liquid metal treatment and recycling ». The models developed within the framework of the 1st axis aim to 1) better simulate the behavior of electrodes (carbon or inert), 2) better simulate the behavior of detrimental impurities (Fe, P, carbon dust) during electrolysis, all in order to improve the energy performance of electrolysis and reduce harmful emissions (CO2 & fluorine). The models of the 2nd axis aim to improve the casting and thermal transformation simulations of aluminum alloys in order to develop new alloys with better properties, more able to support multiple recycling cycles, while improving our fundamental understanding at the atomistic level of these alloys. The training of highly qualified personnel is essential to establish a new generation of engineers and researchers. The anticipated outcomes of the project are that, by using state-of-the-art models that this project will supply, our industrial partners will be able to 1) improve the development and solve key issues pertinent to implement new oxygen evolving aluminum reduction technologies for new smelters, 2) reduce the carbon consumption and CO2 emissions of current smelters, 3) map in a non trial-and-error approach the design of new high performance Al alloys and 4) design a next generation recycling technology for advanced Al alloys (with Li, Fe, Ti, Zr, Cr, etc.). As Canada is a top aluminum producer, and Al smelting emits a lot of CO2, this project can potentially improve the long term viability of this important industry.