CAREER: First-Principles Modeling of Titanium-Oxygen-Solute Intreaction: Materials Design for Improved Energy Efficiency

伊利诺伊大学将开展一项长期的计算机模拟研究，研究不同的化学添加剂--如Nb、Tantalum、Via和Zirconine--如何改变钛中氧的性质，以设计出广泛使用的新型钛合金。计算机模型首先了解原子是如何相互结合的，以模拟金属弯曲和成形时化学键的变化。过多的氧气通常会使钛变脆，但合金中的其他元素会改变氧的作用方式。这些不同的化学添加改变了化学键，使合金变得更强/更弱，或延展性/脆性。通过模拟强度和延展性的变化，研究人员可以在计算机中设计和优化新的钛合金，而不是通过昂贵的反复试验方法。与此同时，将开发新的计算建模方法，使这项新的研究成为可能，并允许其他研究人员将这些技术应用于其他材料。钛合金具有良好的耐腐蚀性和机械性能，这使其成为许多航空航天、航海甚至汽车应用的理想选择；随着钛合金取代较重的合金，减少了燃料消耗和运输产生的温室气体排放。计算机建模将使新合金的设计变得更快，并使钛合金在交通运输中得到广泛应用。与此同时，计算建模方法将被纳入本科生教育，以加强伊利诺伊州学生的学习。该外联计划通过加强高中科学教育、招收工程学校和提高保留率，专门针对进入STEM职业生涯的少数族裔学生。

The University of Illinois will develop a long-term computer modeling study of how different chemical additions?like niobium, tantalum, vanadium, and zirconium?change the properties of oxygen in titanium to design new titanium alloys for widespread use. The computer model starts with an understanding of how atoms bind to each other to model changes in chemical bonds as the metal is bent and shaped. Too much oxygen usually makes titanium brittle, but other elements in an alloy can change how oxygen acts. These different chemical additions change chemical bonding, which makes the alloy stronger/weaker, or ductile/brittle. Modeling changes in strength and ductility allows researchers to design and optimize new titanium alloys in a computer, rather than through expensive trial-and-error approaches. At the same time, new computational modeling methods will be developed that make this new study possible, and allow other researchers to apply these techniques to other materials. Titanium alloys have good corrosion resistance and mechanical properties which make them ideal for many aerospace, nautical, and even automotive applications; as titanium alloys replace heavier alloys, fuel consumption and greenhouse gas emission from transportation is reduced. The computer modeling will allow the design of new alloys much more rapidly, and allow titanium alloys to enter widespread use for transportation. At the same time, computational modeling methods will be incorporated into undergraduate education to enhance learning for students at Illinois. The outreach program specifically targets the pipeline of minority students into STEM careers by enhancing high school science education, recruitment to engineering schools, and improving retention.