Understanding gas-phase reactions in the thermal CVD of hard coatings using computational methods

被引：25

作者：

Allendorf, MD ^{[1
]}

Melius, CF ^{[1
]}

机构：

[1] Sandia Natl Labs, Livermore, CA 94551 USA

来源：

SURFACE & COATINGS TECHNOLOGY | 1998年 / 108卷 / 1-3期

关键词：

chemical vapor deposition; computational methods; ab initio techniques; bond additivity correction (BAC) method; RRKM theory; gas-phase kinetics; TiCl4; decomposition; boron nitride; silicon carbide;

D O I：

10.1016/S0257-8972(98)00660-4

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

This article provides a short summary of the theoretical approaches to understanding gas-phase reactions. In particular, the quantum-chemical bond-additivity correction (BAC) method for predicting molecular thermochemistry of gas-phase molecules is described. A brief discussion of the use of RRKM methods for predicting the rates of unimolecular reactions and of ab initio methods for predicting the rates of bimolecular reactions is also presented. Finally, the question of when gas-phase reactions are likely to be important in CVD is discussed. Criteria are proposed for performing a first-order evaluation of the extent of precursor pyrolysis in the CVD of hard coatings. Examples from the CVD of titanium-containing species, boron nitride, and silicon carbide will be used for illustration. (C) 1998 Elsevier Science S.A. All rights reserved.

引用

页码：191 / 199

页数：9

共 47 条

[1] Thermochemistry of molecules in the B-N-Cl-H system: Ab initio predictions using the BAC-MP4 method [J].