A first-principles study of phase transition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under static compression

Lei Zhang, Shengli Jiang, Jun Chen

科研成果: 书/报告/会议事项章节会议稿件同行评审

摘要

The issue of HMX phase transition under hydrostatic compression is not clear and experiments show conflicting results. Effective solution via first-principles simulation is challenged by difficulty of accurate prediction of Van der Waals interaction, which exists ubiquitously and is crucial for determining the structure of molecules and condensed matter. We have contributed to this by constructing a set of pseudopotentials and pseudoatomic orbital basis, specialized for molecular systems with C/H/N/O elements. The reliability of the method is verified from the interaction energies of 45 complexes (comparing to the results of coupled cluster with singles and doubles (Triple) (CCSD)(T)) and the crystalline structures of 7 typical explosives (comparing to experiments). Using this method, we complete the phase diagram of HMX under static compression up to 50 GPa. We make it clear that no β→δ/ε→δ phase transition occurs at 27 GPa, which has long been a hot debate in experiments. A possible γ→β phase transition is found at around 2.10 GPa in the environment of vapour. We have also predicted the equation of states for α-, δ-, and γ-HMX, which are experimentally absent.

源语言英语
主期刊名Materials Structure and Micromechanics of Fracture VIII
编辑Pavel Sandera
出版商Trans Tech Publications Ltd.
33-36
页数4
ISBN(印刷版)9783038356264
DOI
出版状态已出版 - 2017
已对外发布
活动8th International Conference on Materials Structure and Micromechanics of Fracture, MSMF8 - Brno, 捷克共和国
期限: 27 7月 201629 7月 2016

出版系列

姓名Solid State Phenomena
258 SSP
ISSN(印刷版)1012-0394
ISSN(电子版)1662-9779

会议

会议8th International Conference on Materials Structure and Micromechanics of Fracture, MSMF8
国家/地区捷克共和国
Brno
时期27/07/1629/07/16

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