Materials World Network: Discovering Novel Alloys via a Combined Computational and Experimental Approach

这个项目将导致新的铂基和钯基合金的发展。铂和钯合金在环保技术（例如，减少有害气体的催化剂和燃料电池的电极）中很重要，在珠宝首饰中也很重要。该项目结合了计算机建模和实验，与南非一个专门研究铂和钯的小组合作。正在开发的计算机建模工具和实验专业知识也将用于其他材料。该项目还为美国研究生和本科生提供先进的科学培训。项目参与者包括在物理学领域代表性不足的群体（妇女和少数民族）的成员。利用第一性原理计算，合金建模工具（例如，团簇膨胀）和实验技术（机械变形，热处理，离子轰击），新的铂和钯合金正在被预测和实验验证。该项目的直接目标是改进计算和实验技术，以寻找新的合金和改善动力学，从而达到热平衡。长期目标是将方法扩展到表面问题，以便开发催化材料。铂和钯的技术应用，特别是环保应用（阴极用途、催化材料等）使该项目成为一个及时的项目。本科生和研究生以及代表性不足的群体成员得到指导和经济支持。该MWN由DMR-CMMT、DMR-OSP和OISE非洲区域共同资助。

This project is leading to the development of new platinum- and palladium-based alloys. Platinum and palladium alloys are important in environmental technologies (catalysts for reducing harmful gases and electrodes in fuel cells, for example) and are important economically in jewelry as well. The project combines both computer modeling and experiment, in collaboration with a group in South Africa that specializes in platinum and palladium research. The computer modeling tool and experimental expertise that is being developed will have use in other materials as well. The project is also providing advanced scientific training for U.S. students both at the graduate and undergraduate levels. The project participants include members of groups under-represented in physics (women and minorities).Using first-principles calculations, alloy modeling tools (e.g., cluster expansion), and experimental techniques (mechanical deformation, heat treatment, ion bombardment), new platinum and palladium alloys are being predicted and experimentally verified. The immediate goal of the project is to refine both computational and experimental techniques for finding new alloys and improving kinetics so that thermal equilibrium is reached. A long term goal is to extend the approaches to surface problems so that catalytic materials can be developed. The technological applications, particularly environmental ones, of platinum and palladium (cathodic uses, catalytic materials, etc.) make this project a timely one. Undergraduate and graduate students and members of under-represented groups are being mentored and financially supported.This MWN is co-funded by DMR-CMMT, DMR-OSP, and by the OISE Africa Region.