TY - JOUR A1 - Michalchuk, Adam A1 - Hemingway, J. A1 - Morrison, C. T1 - Predicting the Impact Sensitivities of Energetic Materials through Zone-Center Phonon Up-Pumping T2 - Journal of Chemical Physics N2 - 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 in phonon up-pumping which 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. KW - Energetic materials KW - Ab initio simulation PY - 2021 UR - https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/52146 AN - OPUS4-52146 VL - 154 IS - 6 SP - 064105 AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany