Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials.

ABSTRACT: Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performance-s

SUBMITTER: Li C 

PROVIDER: S-EPMC7066234 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature