Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping
Adam A. L. Michalchuk∞, Jack M. Hemingway, Carole A. Morrison
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.
Topics & Concepts
Brillouin zonePhononSensitivity (control systems)Ab initioCenter (category theory)Materials scienceScale (ratio)Statistical physicsComputational physicsNuclear engineeringComputer sciencePhysicsChemistryOpticsEngineeringCondensed matter physicsElectronic engineeringQuantum mechanicsCrystallographyEnergetic Materials and CombustionHigh-pressure geophysics and materialsBoron and Carbon Nanomaterials Research