Computer Simulations of Thin Films and Interfaces

该奖项是在先进材料和加工 该倡议得到了化学和材料的支持 研究部门。几种计算机模拟技术将 应用于研究薄壳的形成和性质 金属薄膜 这些模拟非常接近实验室 原子形成非晶和有序薄膜 证词 固体-液体和固体-固体界面 金属系统将分别模拟，以获得更好的 对薄壳结构稳定性和弹性性质的理解 薄膜. 原子相互作用由嵌入式 原子方法类型的相互作用势， 数据来自广泛的凝聚相实验。一 将使用显微结构的系统分析 为了表征非晶薄膜中的短程有序， 在有序薄膜中，可控参数对薄膜的影响 形态学，以及结构相关性的衰减， 接口。模拟中产生的微观模型 将用于研究两级系统，振动模式和 薄膜的弹性性能。进行比较时 （1）二能级系统和振动的实验数据 非晶铜锆薄膜中的模式，（2） 在低温下逐层生长铂膜。 %%% 金属薄膜生长的计算机模拟，表面 形态和表面液体界面将澄清 具体实验的结果，并在某些情况下将提供 对微观事件的洞察力并不直接适用于 实验

This award is made in the Advanced Materials and Processing Initiative and is supported by both the Chemistry and Materials Research Divisions. Several computer simulation techniques will be applied to study the formation and properties of thin metallic films. The simulations closely mimic the laboratory formation of both amorphous and ordered thin films by atom deposition. Solid-liquid and solid-solid interfaces in metallic systems will be simulated separately to gain a better understanding of stability and elastic properties of thin films. The atomic interactions are described by the Embedded Atom Method-type interaction potentials that will reproduce data from a wide range of condensed phase experiments. A systematic analysis of the microscopic structure will be used to characterize short-range order in amorphous films, defects in ordered films, the effect of controllable parameters on film morphology, and the decay of structural correlations at interfaces. The microscopic models generated in the simulations will be used to study two-level systems, vibrational modes and elastic properties of the films. Comparison will be made with experimental data on (1) two-level systems and vibrational modes in amorphous copper-zirconium films and, (2) layer-by-layer growth of platinum films at low temperature. %%% Computer simulations of metallic film growth, surface morphology and surface-liquid interfaces will clarify the results of specific experiments and in some cases will provide insights into microscopic events not directly amenable to experiment.