Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping

Adam A.L. Michalchuk*, Jack Hemingway, Carole A. Morrison

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The development of new energetic materials (EMs) is accompanied by significant hazards, prompting interest in their computational design. Before reliable in silico design strategies can be realized, however, approaches to understand and predict EM response to mechanical impact must be developed. We present here a fully ab initio model based on phonon up-pumping that successfully ranks the relative impact sensitivity of a series of organic EMs. The methodology depends only on the crystallographic unit cell and Brillouin zone center vibrational frequencies. We, therefore, expect this approach to become an integral tool in the large-scale screening of potential EMs.

Original languageEnglish
Article number064105
JournalJournal of Chemical Physics
Volume154
Issue number6
Early online date10 Feb 2021
DOIs
Publication statusE-pub ahead of print - 10 Feb 2021

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