Mechanistic insights into the dry oxidation of amorphous silicon nitride: a DFT study

2025/10/27 by Lukas Hückmann, Robert Sylvia, Floris Blankenvoorde +2 · 1 voice
Engineering · Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #GaN-based semiconductor devices and materials #Semiconductor materials and devices

paper · pdf · doi:10.1039/d5tc03484a

openalex publication_date 2025/10/27 · openalex created_date 2025/10/28 · openalex updated_date 2026/07/15

Abstract

O defects in amorphous Si 3 N 4 behave very differently compared to the crystalline phase. Local excess of O defects facilitates the initial substitution of N, rationalising the exceptional oxidation resistance and measured NO : N 2 formation ratios.

Citations

• Conditioning of quasi-Newton methods for function minimization
• A family of variable-metric methods derived by variational means
• A new approach to variable metric algorithms
• Silicon Nitride and Related Materials
• CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Discussions

• Our latest front cover for Journal of Materials Chemistry C featuring: Mechanistic insights into the dry oxidation of amorphous silicon nitride: a DFT study by Jörg Meyer and colleagues. Read the full [bsky, 0 points, 0 comments]