Theoretical design and exploration of novel high energy density materials based on silicon

• Main Authors: Xi, Hong-Wei, Goh, Ho Wee, Xu, Jason Zhichuan, Lee, Peter Peng Foo, Lim, Kok Hwa
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Materials; Ab Initio Molecular Dynamics Simulation; Density
• Online Access: https://hdl.handle.net/10356/139462
• Institution: Nanyang Technological University

Si-based high energy density materials (HEDMs) have been theoretically studied based on density functional theory and ab initio molecular dynamics simulation. These HEDM compounds have a unique fused-heterocyclic structure centered at Si. A new theoretical technique was used to predict crystal densi...