Prediction of structural stability and explosive performance of N-rich Mo–N compounds under high pressures

2025/01/01 by Jianyan Lin, Xin Liu, Guangmin Yang · 1 voice
Engineering · Materials Science · #Boron and Carbon Nanomaterials Research #Energetic Materials and Combustion #Metal and Thin Film Mechanics

paper · doi:10.1039/d5ta01257k

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/18

Abstract

High-energy-density materials (HEDMs) can release enormous amounts of energy through redox reactions, exhibiting high stability, low sensitivity, and environmental friendliness, which are crucial for national defense and energy storage applications.

Citations

• Projector augmented-wave method
• Special points for Brillouin-zone integrations
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• A simple measure of electron localization in atomic and molecular systems
• LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Discussions

• Issue 28 for @JMaterChem A front cover features article "Prediction of structural stability and explosive performance of N-rich Mo–N compounds under high pressures" by Guangmin Yang et al. Read their [bsky, 0 points, 0 comments]

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