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

Chongyang Li; Hui Li; He-Hou Zong; Yongli Huang; Michael Gozin; Chang Q Sun; Lei Zhang

doi:10.1016/j.isci.2020.100944

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

iScience. 2020 Mar 27;23(3):100944. doi: 10.1016/j.isci.2020.100944. Epub 2020 Feb 26.

Authors

Chongyang Li¹, Hui Li², He-Hou Zong³, Yongli Huang⁴, Michael Gozin⁵, Chang Q Sun⁶, Lei Zhang⁷

Affiliations

¹ Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China; CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China.
² Science and Technology on Combustion and Explosion Laboratory, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; School of Chemistry, Faculty of Exact Science, Tel Aviv University, Tel Aviv 69978, Israel.
³ Institute of Chemical Materials, China Academy of EngineeringPhysics (CAEP), Mianyang 621900, China.
⁴ Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China. Electronic address: huangyongli@xtu.edu.cn.
⁵ School of Chemistry, Faculty of Exact Science, Tel Aviv University, Tel Aviv 69978, Israel. Electronic address: cogozin@gmail.com.
⁶ EBEAM, Yangtze Normal University, Chongqing 408100, China; NOVITAS, Nanyang Technological University, Singapore 639798, Singapore. Electronic address: ecqsun@gmail.com.
⁷ CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China; Institute of Applied Physics and Computational Mathematics, Beijing 100088, China. Electronic address: zhang_lei@iapcm.ac.cn.

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-stability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials.

Keywords: Computational Method in Materials Science; Density Functional Theory (DFT); Energy Materials; Materials Design.