Computational and Experimental Investigations of Magnesium Alloys

技术概述：本项目旨在通过第一性原理计算、计算建模和实验研究相结合，全面了解合金元素对镁合金性能的影响，为设计高性能镁合金提供定量指导。提出的研究目标有几个方面：(a)通过第一性原理计算来预测二元、三元化合物和溶液相的弹性性质和扩散行为；(b)通过使用扩散偶和使用先进的分析工具对单个合金进行实验，创建重要三元体系的扩散数据和弹性特性库；(c)通过创新的建模方法开发镁合金性能模型；(d)通过与研究机构和公司合作，建立将弹性特性和扩散系数与这些材料的性能联系起来的力学模型。非技术概述：镁是最轻的结构金属材料。这使得镁合金在汽车和直升机等运输应用中具有特别的吸引力，可以减轻重量和提高燃油效率。预计所提出的研究将有助于缩短开发新材料的时间和改进现有材料。宾夕法尼亚州立大学将通过面向高中生的“地球与矿物科学暑期体验”项目和宾夕法尼亚州立大学“科学与工程研究女性”项目招募女学生，鼓励代表性不足的群体参与。拟议的活动还将对研究生和本科生进行计算和实验工作方面的教育，鼓励学生参加专业学会的会议并在会议上展示他们的工作，并通过为同行评审期刊准备出版物来培养他们的写作技能。

TECHNICAL SUMMARY: This project aims to develop a comprehensive understanding of the effects of alloying elements on the properties of magnesium alloys by integrating first-principles calculations, computational modeling and experimental investigations for the purpose of providing quantitative guidance for designing high performance magnesium alloys. The objectives of the proposed research are severalfold: (a) to predict elastic properties and diffusion behavior of binary and ternary compounds and solution phases through first-principles calculations; (b) to create libraries of diffusion data and elastic properties of important ternary systems through the use of diffusion couples and experiments on individual alloys using advanced analytical tools; (c) to develop models for the properties of magnesium alloys through innovative modeling approaches; (d) to establish mechanistic models that relate elastic properties and diffusivities to the performance of these materials by collaborating with research organizations and companies.NON-TECHNICAL SUMMARY: Magnesium is the lightest structural metallic material. This makes magnesium alloys particularly attractive for transportation applications such as automobiles and helicopters for weight reduction and higher fuel efficiency. It is anticipated that the proposed research will contribute to shortening the time to develop new materials and improve existing materials. The participation of underrepresented groups will be encouraged through the SEEMS program (Summer Experience in Earth and Mineral Science) at Penn State for high school students and the recruitment of female students from the Penn State WISER program (Women in Science and Engineering Research). The proposed activity will also educate graduate and undergraduate students in computational and experimental work, encourage students to participate and present their work at meetings of professional societies and foster their writing skills through the preparation of publications for peer-reviewed journals.