GOALI: Data-driven design of recycling tolerant aluminum alloys incorporating future material flows

金属生产占全球温室气体排放量的8%。提高材料效率必须在脱碳金属生产中发挥作用，因为与新的生产方法相比，这种战略现在是可用的，而且可以在更短的时间范围内实现。改善材料消耗的一种策略是通过回收利用改善材料回收。回收利用对铝特别有利，因为与初次消费相比，使用回收材料产生的能源效益要好得多。无论是在数量上还是在质量上，回收利用的显著改进都可以在必要的温室气体减排时间表内实现脱碳目标发挥作用。为此，金属生产行业制定了增加回收材料使用量的目标。面对不断变化的废品流和产品需求的变化，如果不将合金设计与对未来报废废品流的考虑结合起来，这些目标将无法实现。然而，合金设计传统上侧重于提高性能，而不太考虑对环境的影响或回收材料的能力。该项目将通过在设计过程中加入可回收性以及性能指标来设计新的合金，考虑到废品流在未来的预期发展。该项目的目标是创建一条可与传统合金设计一起使用的设计流水线，以创建回收友好型合金。回收友好型合金被定义为在其生产(水槽)中可以吸收大量废料，但也可以用于生产许多其他合金(来源)的合金。这项研究将通过(I)创建材料分配模型来为回收和未来的废品流提供信息，(Ii)开发贝叶斯优化算法来有效地探索合金空间，以及(Iii)通过对合金成分和性能的约束来确定设计空间，从而解决汇和源之间的权衡问题。材料分配模型将是材料流动分析和混合模型的组合，该模型将告知未来的材料流(成分、数量、废料流的价格和未来的需求)以及如何使用这些材料来生产新的合金。然后，该模型将使用有效的优化方法在合金空间内最大化。最后，寻找最佳合金的优化将受到成分、热力学数量和性能的限制。总体而言，这项工作侧重于合金设计，通过整合材料分配模型、高效优化和受限的设计空间来优化计划物流中的废钢利用。由于这些要素从未整合在一起，不仅方法独特，而且整合涉及到这些领域中的每一个方面的进展。因此，拟议的工作代表着在可持续合金设计方面向前迈进了一步，并在该领域先前开发的方法上进行了整合和创新。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Metals production contributes to 8% of greenhouse gas emissions worldwide. Improving materials efficiency must play a role in decarbonizing metals production because such strategies are available now and achievable along a shorter time horizon than novel production methods. One strategy to improve material consumption is through improved materials recovery using recycling. Recycling is particularly beneficial for aluminum, where energy benefits from use of recycled materials are much improved relative to primary consumption. Significantly improved recycling, both in terms of quantity and quality, can play a role in achieving decarbonization targets over the necessary greenhouse gas reduction timeline. To this end, metals production industries have set goals to increase the use of recycled content. In the face of an evolving scrap stream and shifts in product demand, these targets will not be achievable without coupling alloy design with considerations of future end-of-life scrap streams. However, alloy design has traditionally focused on improving performance without much regard for environmental impact or the ability to recycle the materials. This project will design new alloys by including recyclability in addition to performance metrics into the design process accounting for how scrap streams are expected to evolve in the future.The goal of this project is to create a design pipeline that can be used alongside traditional alloy design to create recycling-friendly alloys. Recycling-friendly alloys are defined as alloys that can incorporate a lot of scrap in their production (sink) but that can also be used in the production of a lot of other alloys (source). This research will address this trade-off between sink and source by (i) creating a materials distribution model to inform recycling and future scrap streams, (ii) developing a Bayesian optimization algorithm to effectively explore the alloy space, and (iii) identifying the design space using constraints on alloys compositions and properties. The material distribution model will be a combination of material flow analysis and blending model that will inform the future material streams (compositions, quantities, prices of scrap streams and future demand) and how those can be used to produce new alloys. This model will then be maximized over the alloy space using the efficient optimization method. Finally, the optimization to find the best alloy will be subject to constraints on compositions, thermodynamic quantities, and properties. Overall, this work focuses on alloy design that optimizes scrap use in projected material flows by integrating a materials distribution model, efficient optimization, and constrained design space. Since these elements have never been integrated together, not only is the approach unique, but the integration involves advances in each of these areas. Thus, the proposed work represents a step forward in sustainable alloy design and integrates and innovates on previously developed approaches in this area.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.