U.S.-Germany Cooperative Research on the Development and Application of Methods for Materials Simulation

美德合作研究材料模拟方法开发与应用

• 批准号: 9514714
• 负责人: Koblar Jackson
• 金额: $ 2.31万
• 依托单位: Central Michigan University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-06-15 至 2000-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9514714&HistoricalAwards=false
• 关键词: U.S.; Germany; Cooperative; Research; Development

This award supports Professor Koblar Jackson and Adjunct Professor Mark Pederson of Central Michigan University (CMU), together with a US graduate student and a US postdoctoral fellow, to collaborate in materials research with Professor Thomas Frauenheim and others of the Institute of Physics of the Technical University of Chemnitz, Germany. They share an interest in the application of advanced simulation methods to study the properties of materials, but they have expertise in complementary approaches that differ in speed and accuracy. The US participants have expertise in the more accurate first-principles density-functional technique while their German partner is more experienced with the faster density-functional-based tight-binding approach. They propose to apply both methods in three specific projects: (1) a study of passivation of surfaces during chemical vapor deposition, (2) measuring the relative stabilities of defects in crystal lattices and (3) examining the issues related to the stability and reactivity of silicon clusters. Pursuing these applications will require them to develop new methods for predicting infrared and Raman intensities and a new method for calculating surface properties within a first-principles approach. Results of this research will be of significant interest to the surface science community and those studying silicon-based materials.

该奖项支持中密歇根大学（CMU）的Koblar杰克逊教授和兼职教授Mark Pederson，以及一名美国研究生和一名美国博士后，与德国切姆尼茨工业大学物理研究所的托马斯弗劳恩海姆教授和其他人合作进行材料研究。 他们对应用先进的模拟方法来研究材料特性有着共同的兴趣，但他们在速度和准确性不同的互补方法方面拥有专业知识。 美国参与者在更准确的第一原理密度泛函技术方面具有专业知识，而他们的德国合作伙伴在更快的基于密度泛函的紧束缚方法方面更有经验。 他们建议在三个具体项目中应用这两种方法：（1）化学气相沉积过程中表面钝化的研究，（2）测量晶格中缺陷的相对稳定性和（3）研究与硅簇的稳定性和反应性有关的问题。 追求这些应用将需要他们开发新的方法来预测红外和拉曼强度和一个新的方法来计算表面性质的第一原理的方法。 这项研究的结果将对表面科学界和那些研究硅基材料的人产生重大兴趣。