Relationship Between Atomic and Continuum Properties of Interfaces and Free Surfaces

9412887本提案试图将材料的原子性和连续性联系起来。这里的PI主要关注界面和表面。给出了弹性性质的局域定义，它可以很好地描述单组分金属和合金晶界以及双材料界面的局域长波振动模式。PI计划将他们的工作扩展到用角度相关(共价)力描述的更复杂的系统。这项工作可望用于位错运动和裂纹扩展的研究。%此建议涉及将大尺度和小尺度描述材料行为的方法结合在一起的尝试。它特别涉及内表面的局部振动特性，即晶界和分隔两种不同材料接触的平面。PI之前的工作涉及到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)。这项工作非常有用，因为它试图将描述材料性质的两种不同方法结合在一起。

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.