Modeling complex properties of material interfaces: from quantum and atomic to macroscopic scales

模拟材料界面的复杂特性：从量子和原子到宏观尺度

• 批准号: 1522617
• 负责人: Xiantao Li
• 金额: $ 21.5万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1522617&HistoricalAwards=false
• 关键词: Modeling; complex; properties; material; interfaces

This research will advance a computational method that starts at atomic and quantum-mechanical level, and bridges the significant gap between atomistic models and macroscopic properties by deriving a reduced model that only involves the degrees of freedom near the material interfaces. This ultimately permits the study of collective properties of materials on much larger scales based on first principle. Results of the research will be incorporated into graduate courses and undergraduate summer research programs.Material properties are mostly determined by the underlying micro-structures. Geometric interfaces, such as grain boundaries and precipitates, represent some of the most interesting and important material structures. The goal of this project is to develop highly accurate computational tools for simulating and understanding the roles of interfaces in material properties. The advent of modern computing capability has changed the qualitative nature of much of the material modeling effort. In particular, computer models that rely on atomic scale interactions have emerged as a popular approach. In most cases, however, direct atomistic simulations are still limited to small systems with simple geometry, and they are unable to deal with the realities of the systems that they are supposed to describe. With an appropriate mathematical reduction method, this research will enable large-scale material simulations while still retaining the accuracy of atomic and electronic level descriptions.

这项研究将推进一种从原子和量子力学水平开始的计算方法，并通过导出仅涉及材料界面附近自由度的简化模型来弥合原子模型和宏观性质之间的重大差距。这最终允许基于第一原理在更大尺度上研究材料的集体性质。研究结果将纳入研究生课程和本科生暑期研究计划。材料性能主要由底层的微观结构决定。几何界面，如晶界和沉淀物，代表了一些最有趣和最重要的材料结构。该项目的目标是开发高度精确的计算工具，用于模拟和理解界面在材料性能中的作用。现代计算能力的出现改变了许多材料建模工作的定性性质。特别是，依赖于原子尺度相互作用的计算机模型已经成为一种流行的方法。然而，在大多数情况下，直接原子模拟仍然局限于具有简单几何形状的小系统，并且它们无法处理它们应该描述的系统的现实。通过适当的数学简化方法，这项研究将能够进行大规模的材料模拟，同时仍然保持原子和电子水平描述的准确性。