Computational and Experimental Investigations of Magnesium Alloys

技术：本项目旨在通过建模和有效的实验研究相结合的方法，更全面地了解稀土元素对镁合金相稳定性和显微组织的影响。该项目将：(A)通过第一性原理计算预测二元和三元化合物以及溶液相的热化学数据；(B)通过组合扩散多重实验建立重要的三元体系的组分库；(C)通过创新的建模方法开发镁合金的热力学描述；以及(D)通过工业合作建立性能与相应关键微结构组分之间的机理模型。该提议的智力价值在于对技术上重要的多组分镁合金的综合方法。该研究项目将把美国的镁研究推向更高的水平，为回答可以通过计算和实验相结合的方法最有效地解决的基本问题奠定基础。例如：考虑到成本和性能，合金元素的最佳组合是什么？镁合金的强韧加工可能存在哪些成分和温度变化？镁合金强化细化的机制是什么？非技术性：这项资助支持可能对汽车和航空航天工业产生影响的镁合金研究。这项研究将对材料开发产生重大影响，提高材料性能的可预测性，降低能源和原材料消耗，缩短材料开发周期。该计划是对行业呼吁对镁合金进行更多基础研究的及时回应。这在美国尤其可取，因为与其他国家相比，镁合金的研究活动似乎有限。这项研究的更广泛影响包括培训研究生和本科生成为未来的专业人员，掌握创新的计算和有效的实验方法，并参加专业协会的会议和活动，以提高他们的沟通技能。

TECHNICAL: This project aims at a more comprehensive understanding of the effects of rare earth elements on phase stability and microstructure of magnesium alloys by integrating modeling with efficient experimental investigation. This project will: (a) predict thermochemical data of binary and ternary compounds and solution phases through first-principles calculations; (b) create composition libraries of important ternary systems through combinatorial diffusion multiple experiments; (c) develop thermodynamic descriptions of magnesium alloys through innovative modeling approaches; and (d) establish mechanistic models between properties and the corresponding critical microstructural components through industrial collaborations. The intellectual merit of the proposal lies on the integrated approach to technologically important multicomponent magnesium alloys. The research project will move magnesium research in the U.S. to a higher level by building a foundation to answer fundamental questions that can be addressed most efficiently via combined computational and experimental methodology. For example: What are the best combinations of alloying elements considering cost versus performance? What are the possible composition and temperature variations for robust processing of magnesium alloys? What are the mechanisms for enhanced grain refinement in magnesium alloys? NONTECHNICAL: This grant supports research on magnesium alloys that could impact the automotive and aerospace industry. The research will have a major impact on materials development with improved predictability of materials properties, reduced consumption of energy and raw materials, and a shorter materials development lead-time. The program is timely in response to an industry call for more fundamental research on magnesium alloys. It is especially desirable in the U.S., as research activities on magnesium alloys appear limited in comparison with activity in other countries. The broader impacts of the research include the training of graduate and undergraduate students to be future professionals mastering both innovative computational and efficient experimental approaches and participating in meetings and activities of professional societies to improve their communication skills.