Abstract
We report ab initio molecular dynamics simulations of the preparation of , BCN, and SiBCN materials formed by energetic-ion-assisted deposition techniques. We focus on the formation of molecules during liquid-quench simulations and investigate how density, temperature, and quench rate affect the number of molecules formed in the network. We find that higher material density and shorter cooling times lead to reduced formation and thus higher nitrogen incorporation into the structure. These results suggest a modification of common physical vapor deposition techniques to enhance N content in materials such as .
- Received 8 November 2004
DOI:https://doi.org/10.1103/PhysRevB.72.054204
©2005 American Physical Society