Ab initio study of the mechanism of carbonization of 111 Si-substrate at high temperature

2024/03/16 by Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev +3 · 1 voice · 3 citations
Materials Science · #Advanced ceramic materials synthesis #Boron and Carbon Nanomaterials Research #Graphene research and applications

paper · doi:10.1016/j.matchemphys.2024.129180

openalex publication_date 2024/03/16 · crossref created 2024/03/16 · crossref issued 2024/04/01 · crossref published 2024/04/01 · crossref published-print 2024/04/01 · crossref deposited 2024/05/06 · openalex created_date 2025/10/10 · crossref indexed 2026/01/16 · openalex updated_date 2026/06/14

Citations

• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
• CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Cited by

• Ab Initio MD Study of the Mechanism of Carbonization of Si(001) Surfaces with Methane at High Temperatures
• A Comparative Study on Synthesizing SiC via Carbonization of Si (001) and Si (111) Substrates by Chemical Vapor Deposition
• The Study of the Synthesis of SiC by the Carbonization of Si(111) Substrates: The Role of Native Silicon Oxide

Discussions

• Discovery of the complete mechanism of CVD SiC synthesis from {111} Si and methane, including two mechanisms of reduction of the native oxide. Quantum metadynamics. doi.org/10.1016/j.ma... #theoret [bsky, 4 points, 0 comments]