RUI: EAM/Simulation Studies of the Energetics and Kinetics of Surface Reconstruction

RUI：表面重建能量学和动力学的 EAM/模拟研究

• 批准号: 9106804
• 负责人: Lyle Roelofs
• 金额: $ 10.79万
• 依托单位: Haverford College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-06-15 至 1995-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9106804&HistoricalAwards=false
• 关键词: RUI; EAM; Simulation; Studies; Energetics

This Research at Undergraduate Institution grant is awarded for theoretical research on surface reconstruction. Surface reconstruction refers to the spontaneous rearrangement of atoms that occurs in the surface atomic layers of some materials. These rearrangements are of interest sine they represent important opportunities to compare theoretical treatments of surface energetics and experimental probes of the structure of surface layers. Reconstructive surfaces present much more stringent tests of scientific methods than do static surfaces. Two specific systems will be investigated. The (110) surface of gold will be studied where through surface diffusion a reconstructed surface with missing rows of gold is formed. The Embedded Atom Method and Monte Carlo techniques will be used to study the energetics. The (001) surface of tungsten in which each atom is displaced slightly from its equilibrium position in an alternating pattern will also be studied. In this case the energetics related to the surface phase diagram will be examined. %%% The collective properties of atoms on the surfaces of solids are different than those in the bulk due to the absence of other atoms beyond the surface layer. The energetics of surface atoms are thus different than those in the bulk. One of the consequences of this difference in energetics is that the surface atoms can arrange themselves differently than the bulk. These rearranged atoms can result in the surface layer having different physical properties than the bulk solid. For instance, certain surface structures are better than others for catalysis. The proposed research will study two classes of surface reconstruction in two model systems. The results will help to understand why specific surface structures are formed in these materials.

本研究在本科院校补助金被授予 曲面重构的理论研究 表面 重构是指原子的自发重排 发生在某些材料的表面原子层中。 这些 重排是感兴趣的，因为它们代表重要的 比较表面理论处理的机会 表面结构的能量学和实验探测 层次。 重建表面需要进行更严格的测试 比静态的表面更有科学性。 两个具体 系统将进行调查。 黄金的（110）表面将是 研究了通过表面扩散重建的表面 形成了缺失的金行。 嵌入原子方法和 蒙特卡罗技术将被用来研究能量学。 的 (001)钨的表面，其中每个原子都有轻微的位移 从其平衡位置以交替的模式也将 被研究。 在这种情况下，与表面相关的能量 将检查相图。 %%% 固体表面原子的集体性质是 由于没有其他原子， 在表层之外。 因此，表面原子的能量是 与散装的不同。 这样做的后果之一 能量学上的不同之处在于表面原子可以排列 与大部分不同。 这些重新排列的原子可以 导致表面层具有不同的物理性质 而不是大块固体。 例如，某些表面结构 比其他的催化剂更好。 该研究将研究 在两种模型系统中的两类曲面重建。 的 结果将有助于理解为什么特定的表面结构 在这些材料中形成。