Computer Simulations of Thin Films and Interfaces

薄膜和界面的计算机模拟

• 批准号: 9217774
• 负责人: Hannes Jonsson
• 金额: $ 11.7万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-02-15 至 1996-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9217774&HistoricalAwards=false
• 关键词: Computer; Simulations; Thin; Films; Interfaces

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.

该奖项由先进材料和加工计划颁发，并得到化学和材料研究部门的支持。将应用多种计算机模拟技术来研究金属薄膜的形成和性能。 该模拟非常模仿实验室通过原子沉积形成非晶态和有序薄膜的过程。 金属系统中的固-液和固-固界面将分别进行模拟，以更好地了解薄膜的稳定性和弹性特性。 原子相互作用由嵌入式原子方法类型的相互作用势来描述，该势将再现来自各种凝聚相实验的数据。对微观结构的系统分析将用于表征非晶薄膜中的短程有序、有序薄膜中的缺陷、可控参数对薄膜形态的影响以及界面处结构相关性的衰减。模拟中生成的微观模型将用于研究薄膜的两能级系统、振动模式和弹性特性。将与（1）非晶铜锆薄膜中的二能级系统和振动模式以及（2）低温下逐层生长铂薄膜的实验数据进行比较。 %%% 金属薄膜生长、表面形态和表面-液体界面的计算机模拟将澄清特定实验的结果，并且在某些情况下将提供对不直接适合实验的微观事件的见解。