Computational Studies of Chemical Vapor Deposition Diamond Film Growth

9321139斯科特理论研究的低压金刚石薄膜生长的化学气相沉积和燃烧的方法将进行。 该项目有两个部分。 在第一部分中，将对气相氢、乙炔和相关自由基与金刚石表面的单独化学反应进行研究。 这些研究将使用分子动力学和轨道方法进行。 反应速率常数和概率将输入到项目的第二部分-膜沉积过程的动力学蒙特卡罗模拟。 这些结果将与正在进行的实验工作进行比较。 这个化学和物理之间的多学科项目旨在更好地了解金刚石薄膜的生长。 由于金刚石是已知的最硬的材料并且具有其他独特的性质，因此这些膜具有很大的当前兴趣。 自从发现了一种廉价的方法来生产这些材料以来，对这些材料的兴趣迅速发展。 目前的项目将确定最有可能的化学反应的气相金刚石沉积前体，然后使用这些来模拟薄膜生长。 将结果与实验进行比较。 ***

9321139 Scott Theoretical studies of low pressure diamond film growth by chemical vapor deposition and combustion methods will be undertaken. The project has two parts. In the first part investigations of individual chemical reactions involving gas phase hydrogen, acetylene and associated radical with the diamond surface will be done. These studies will be done using molecular dynamics and trajectory methods. The reaction rate constants and probabilities will feed into the second part of the project - kinetic Monte Carlo simulation of the film deposition process. These results will be compared to ongoing experimental work. %%% This multidisciplinary project between chemistry and physics aims at developing a better understanding of the growth of diamond films. These films are of great current interest since diamond is the hardest known material and has other unique properties. Interest in these materials has evolved rapidly since an inexpensive method was discovered to produce these materials. The present project will determine the most likely chemical reactions for the gas-phase precursors for diamond deposition and then use these to simulate film growth. Results will be compared to experiments. ***