CAREER: Multilevel Physics in the Study of Solids: Modeling, Analysis and Simulations

职业：固体研究中的多层次物理：建模、分析和模拟

• 批准号: 0645766
• 负责人: Carlos Garcia-Cervera
• 金额: $ 40万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-15 至 2014-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0645766&HistoricalAwards=false
• 关键词: CAREER; Multilevel; Physics; Study; Solids

The performance of nanometer-sized devices can be greatly affected by the formation and propagation of defects, such as cracks. Given that this process involves breaking the chemical bonds in the solid lattice, a quantum-mechanical description is necessary. However, a fully atomistic description of the problem is not viable. The PI proposes to develop analysis-based numerical methodologies that couple an atomistic description near the location of the defect with a coarse-grained description far from it. Quantum-mechanical effects are studied in the context of Density-Functional Theory. This approach can effectively remove the limitation in the size of the system considered, and could gear the development of nanometer-sized devices in new directions.This proposal also includes the development of special courses in multiscale modeling, and an undergraduate research component in a vertical environment that involves undergraduate students, graduate students, and post-doctoral fellows. In addition, the proposal includes outreach to local high schools. By exposing students to mathematics at such an early stage, the investigator hopes to awaken in them the desire to pursue a career in mathematics.

纳米尺寸设备的性能可能会受到缺陷的形成和传播（例如裂纹）的极大影响。 鉴于此过程涉及打破固体晶格中的化学键，因此必须进行量子力学描述。 但是，对问题的完全原子描述是不可行的。 PI提议开发基于分析的数值方法，该方法将缺陷的位置附近的原子描述与远离它的粗粒描述。 在密度功能理论的背景下研究了量子力学效应。 这种方法可以有效地消除所考虑的系统尺寸的限制，并可以在新方向上装备纳米尺寸的设备的开发。该提案还包括开发多尺度建模的特殊课程，以及在垂直环境中涉及本科生，研究生，研究生，研究生和学科的垂直环境中的本科研究组成部分。 此外，该提案还包括向当地高中的宣传。 通过在这样的早期阶段使学生接触数学，调查人员希望唤醒他们从事数学职业的愿望。