Non-Perturbative Numerical Studies of Lattice-Gas Models in Materials Science

材料科学中晶格气体模型的非微扰数值研究

• 批准号: 9634873
• 负责人: Per Arne Rikvold
• 金额: $ 16.8万
• 依托单位: Florida State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-01-01 至 2000-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9634873&HistoricalAwards=false
• 关键词: Non; Perturbative; Numerical; Studies; Lattice

9634873 Rikvold This research involves the study of the statics and dynamics of several lattice-gas models with applications in materials physics and chemistry using non-perturbative numerical techniques and analytical methods of statistical mechanics. The project consists of two parts: (1) a study of equilibrium and nonequilibrium aspects of ordering and fluctuations in electrochemical adsorption, and, (2) a fundamental study of metastable phases of matter and their modes of decay. Both parts of the research cross traditional boundaries of physics, chemistry and materials science and will require the use and development of novel computational algorithms. %%% This theoretical research is comprised of two parts. One part will apply various models to study the adsorption of molecules to the surface of materials due to electrochemistry. This electrochemical adsorption is fundamental to a number of processes including electrodeposition of metals (electroplating), corrosion and batteries. While there has recently been an upsurge in the available experimental data, there has been a dearth of modeling to interpret this data. The second part of the research will study fundamental issues of phases of materials which are neither stable nor unstable. These unusual metastable states of matter are of high interest in helping to understand the transition between stable and unstable states. They are also of interest in their own right and apply to such systems as superheated steam. ***

9634873 Rikvold这项研究涉及几种晶格气体模型的静态和动态研究，并使用非微扰数值技术和统计力学的分析方法在材料物理和化学中应用。 该项目包括两个部分：（1）电化学吸附中有序和波动的平衡和非平衡方面的研究，以及（2）物质亚稳相及其衰变模式的基础研究。 这两部分研究都跨越了物理学、化学和材料科学的传统界限，需要使用和开发新的计算算法。 本理论研究由两部分组成。 一部分将应用各种模型来研究由于电化学作用而导致的分子在材料表面的吸附。 这种电化学吸附是许多过程的基础，包括金属的电沉积（电镀），腐蚀和电池。 虽然最近可用的实验数据激增，但一直缺乏解释这些数据的模型。 研究的第二部分将研究既不稳定也不稳定的材料相的基本问题。 这些不寻常的亚稳态物质有助于理解稳定和不稳定状态之间的过渡。 它们本身也很有意义，适用于过热蒸汽等系统。 ***