Relationship Between Atomic and Continuum Properties of Interfaces and Free Surfaces

界面和自由表面的原子性质和连续性质之间的关系

• 批准号: 9412887
• 负责人: John Bassani
• 金额: --
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-07-15 至 1998-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9412887&HistoricalAwards=false
• 关键词: Relationship; Between; Atomic; Continuum; Properties

9412887 This proposal attempts to link atomistic and continuum properties of materials. The PIs focus here mainly on interfaces and surfaces. A local definition of the elastic properties is developed which allows a good description of localized long wavelength vibrational modes at grain boundaries in single component metals and alloys, and at bimaterial interfaces. The PIs plan to extend their work to more complex systems described by angular dependent (covalent) forces. This work is anticipated to be of use also for studying dislocation motion and crack propagation. %%% This proposal concerns an attempt to tie together the large scale and small scale way of describing materials behavior. It concerns, in particular, the local vibrational properties at internal surfaces; that is grain boundaries and the plane which separates two dissimilar materials in contact. The PIs previous work concerned systems whose atoms interact via very simple force laws. The new work should become more useful as it is applied to more complicated systems such as semiconductors and transition metals (like iron). This work is extremely useful since it tries to meld together two alternative ways of describing the properties of materials.

9412887该提议试图将材料的原子性质和连续性质联系起来。 PI主要关注界面和表面。 一个本地定义的弹性性能的开发，它允许一个很好的描述本地化的长波长振动模式在晶界单组分金属和合金，并在双材料界面。 PI计划将他们的工作扩展到由角相关（共价）力描述的更复杂的系统。 这项工作预计也将用于研究位错运动和裂纹扩展。 这一建议涉及到试图将描述材料行为的大尺度和小尺度方法联系在一起。 它特别关注内表面的局部振动特性，即晶界和分离两种不同材料的平面。 PI以前的工作涉及原子通过非常简单的力定律相互作用的系统。 这项新的工作应该会变得更有用，因为它适用于更复杂的系统，如半导体和过渡金属（如铁）。 这项工作是非常有用的，因为它试图融合两种描述材料性质的方法。