Fundamental models to support efficient aluminum alloys production

在这个提议的为期3年的项目中，我们将与里约热内卢Tinto Alcan， Alcoa， Hydro aluminum和Constellium合作，扩展和开发用于hall - h<s:1>电池应用的热力学，相平衡和物理性质模型。这些模型对于更好地理解和高级模拟化学和电化学反应，氧化铝电解，液态金属处理，回收生产铝和高价值合金过程中的相平衡和输运性质是必要的。加拿大hall - hsamroult电池每年生产约300万吨铝，来自俄罗斯和中国的竞争非常激烈：开发的模型将集成在FactSage热化学软件包中，并将为加拿大铝生产商提供独特的优势。拟议的项目是建立在之前的NSERC-CRD项目“铝工业虚拟实验室”和“铝还原电池虚拟实验室”的基础上，与相同的工业合作伙伴。它将分为两个主题，每个主题有两个子项目：1)铝电解和2)合金，金属处理和回收。主题1)指的是浴槽添加剂和杂质，以及它们对能源效率的影响，也包括电池材料。特别是，我们将建立涉及S， B， C和H元素的热力学模型，开发一种新型的“优势图”和杂质的质量平衡方法，扩展添加添加剂的电解质粘度和电导率的建模，探索碱电解质表面张力的建模，完成我们现有的惰性阳极元素溶解的相平衡模型。并扩展了我们的碳晶体（阳极）中碳和氢的新热力学模型的发展。主题2)涉及富al角金属间化合物一次结晶场的热力学建模，以及用于高效金属处理和回收的先进盐助熔剂。特别是考虑Al-Zr-Ti-V-Cr体系的富al角，并考虑含有BaSO4和/或ZnCl2/ZnF2的盐。

In this proposed 3-year project, in collaboration with Rio Tinto Alcan, Alcoa, Hydro Aluminium and Constellium, we will extend and develop thermodynamic, phase equilibria and physical property models for Hall-Héroult cells applications. These models are necessary for a better understanding and advanced simulations of chemical and electro-chemical reactions, phase equilibria and the transport properties during electrolysis of alumina, liquid metal treatment, recycling to produce aluminum and high value alloys. Around three million tons of Al are produced in Hall-Héroult cells in Canada every year and the competition from Russia and China is very strong : the developed models will be integrated in the FactSage thermochemical software package and will provide a unique advantage to Canadian Al-producers. The proposed project is building on the previous NSERC-CRD Projects "A Virtual Laboratory for the Aluminum Industry" and "A Virtual Laboratory for Aluminum Reduction Cells", with the same industrial partners. It will be divided into 2 main themes with 2 sub-projects each : 1) Aluminum Electrolysis and 2) Alloys, Metal Treatments and Recycling. Theme 1) refers to bath additives and impurities, and their impact on energy efficiency, and also to cell materials. In particular, we will develop thermodynamic models involving the elements S, B, C and H, develop a new type of "predominance diagram" and a mass balance approach for the impurities, extend the modeling of the viscosity and electrical conductivity of the electrolyte with additives, explore the modeling of the surface tension of the base electrolyte, complete our existing phase equilibrium model for the dissolution of inert anodes elements, and extend the development of our new thermodynamic model for carbon and hydrogen in carbon crystallites (anodes). Theme 2) refers to the thermodynamic modeling of primary crystallization fields of intermetallics in the Al-rich corner, and also to advanced salt fluxes for efficient metal treatment and recycling. In particular, the Al-rich corner of the Al-Zr-Ti-V-Cr system will be considered, and salts containing BaSO4 and/or ZnCl2/ZnF2 will be taken into account.