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

材料世界网络：通过计算和实验相结合的方法发现新型合金

• 批准号: 0908753
• 负责人: Gus Hart
• 金额: $ 60万
• 依托单位: Brigham Young University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0908753&HistoricalAwards=false
• 关键词: Materials; World; Network; Discovering; Novel

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.

该项目正在开发新的铂基和钯基合金。铂和钯合金在环境技术中很重要(例如，减少有害气体的催化剂和燃料电池中的电极)，在珠宝方面也具有重要的经济意义。该项目与南非一个专门从事铂和钯研究的小组合作，将计算机建模和实验结合在一起。正在开发的计算机建模工具和实验专业知识也将在其他材料中使用。该项目还为美国学生提供研究生和本科生的高级科学培训。项目参与者包括物理学中代表性不足的群体(妇女和少数群体)的成员。利用第一性原理计算、合金建模工具(例如，团簇扩展)和实验技术(机械变形、热处理、离子轰击)，正在预测和实验验证新的铂和钯合金。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进动力学，以便达到热平衡。一个长期的目标是扩展解决表面问题的方法，以便开发出催化材料。铂和钯的技术应用，特别是环境应用(阴极用途、催化材料等)使这个项目成为一个及时的项目。本科生和研究生以及代表不足群体的成员正在接受指导和财政支持。该多国志愿人员网络由DMR-CMMT、DMR-OSP和OISE非洲区域共同资助。