Japan JSPS Program: First-principles Investigation of Quantum Diffusion in Alkali Halides

日本JSPS计划：碱卤化物中量子扩散的第一性原理研究

• 批准号: 9602520
• 负责人: Tina Briere
• 金额: $ 0.3万
• 依托单位: Fellowships
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-10-01 至 1997-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9602520&HistoricalAwards=false
• 关键词: Japan; JSPS; Program; First; principles

9602520 Briere This award supports a 12 month Japan Society for the Promotion of Science (JSPS) Postdoctoral Fellowship for Dr. Tina Marie Briere at the Institute of Solid State Physics, University of Tokyo in Tokyo, Japan. Dr. Briere will work with Dr. Shinji Tsuneyuki, professor at the Institute, on a research project entitled "First-principles Investigation of Quantum Diffusion in Alkali Halides". The proposed research will utilize theoretical first- principles techniques in order to study quantum diffusion of muonium in alkali halides. Recent experiments using muon spin relaxation have mapped the diffusion rate as a function of temperature. The curve of the diffusion rate is quite different in the high and low temperature regions, indicating two different types of diffusion: incoherent and coherent quantum. The goal of the proposed research is to describe the diffusion rate in the low-temperature region from a theoretical viewpoint whose basis does not depend on experimental parameters. Muonium (Mu), a light atom consisting of a muon and an electron, has been chosen for the analysis because its light mass has allowed for clear experimental observation of quantum diffusion. The Car- Parinello first-principles method will be used to map the potential energy surface as the muonium atom diffuses through a KCl crystal. The wavefunction of Mu will then be determined numerically, followed by calculation of diffusion parameters which can then be compared to earlier experiments (e.g. Mu diffusion rate). ***

小行星9602520 该奖项支持日本科学促进协会（JSPS）为Tina玛丽布里埃博士在日本东京大学固态物理研究所提供为期12个月的博士后奖学金。 Briere博士将与该研究所教授Shinji Tsuneyuki博士合作开展一项题为“碱金属卤化物量子扩散的第一性原理研究”的研究项目。 本研究将利用第一性原理理论，研究μ素在碱金属卤化物中的量子扩散。 最近的实验使用μ子自旋弛豫映射的扩散率作为温度的函数。扩散速率曲线在高温区和低温区有很大的不同，表明存在两种不同的扩散类型：非相干和相干量子。所提出的研究的目标是从理论的角度来描述在低温区的扩散速率，其基础不依赖于实验参数。 Muonium（Mu）是一种由一个μ子和一个电子组成的轻原子，被选择用于分析，因为它的轻质量允许清晰的量子扩散实验观察。 Car- Parinello第一性原理方法将被用来绘制μ 鎓原子扩散通过KCl晶体时的势能面。 Mu的波函数将被数值确定，然后计算扩散参数，然后可以与早期的实验（例如Mu扩散率）进行比较。 ***