Computational Studies of Chemical Vapor Deposition Diamond Film Growth

9321139将对化学气相沉积和燃烧法生长低压金刚石薄膜进行Scott理论研究。该项目包括两个部分。在第一部分中，将研究涉及气相氢气、乙炔和与金刚石表面相关的自由基的个别化学反应。这些研究将使用分子动力学和轨迹方法进行。反应速率常数和概率将输入到项目的第二部分-薄膜沉积过程的动力学蒙特卡罗模拟中。这些结果将与正在进行的实验工作进行比较。这个介于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。由于钻石是已知的最坚硬的材料，并且具有其他独特的性质，因此这些薄膜目前非常受关注。自从发现了一种廉价的方法来生产这些材料以来，人们对这些材料的兴趣迅速发展起来。本项目将确定用于金刚石沉积的气相前体最有可能的化学反应，然后使用这些化学反应来模拟薄膜生长。结果将与实验进行比较。***

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. ***