物理化学学报2017，Vol.33Issue(5)：949-959,11.DOI:10.3866/PKU.WHXB201702152
冲击载荷下TATB晶体滑移和各向异性的分子动力学研究
The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation
摘要
Abstract
The slip and anisotropy of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal under shock loading along various directions were investigated using molecular dynamics simulation combined with reactive force field (ReaxFF).The shock strength was approximately 10 GPa,and seven shock orientations normal to the (101),(111),(011),(110),(010),(100),and (001) crystal planes were considered.For these shock directions,the slip systems that are likely to be activated are predicted to be on the {001} plane,whereas others that could not be activated exhibit large shear stress barriers.These slip characteristics are consistent with the layered structure of TATB crystal along the c axis and the planar structure of TATB molecule.The most favorable slip systems are suggested to be (101)/{001}＜100＞,(111)/{001}＜010＞,(011)/{001}＜010＞,(110)/{001}＜010＞,(010)/{001} ＜1(1)0＞,(100)/{001}＜120＞,and (001)/{001}＜010＞.TATB crystal exhibits anisotropic response to shock loading,that is,the shear stress,energy,temperature,and chemical reactivity during shear deformation depend on shock direction.For the (100) and (001) shock planes,the shear stress barrier is relatively high and lasts for a long time,leading to fast energy accumulation and temperature increment,which,in turn,increase the chemical reactivity.In contrast,for the (101) and (111) shock planes,the small shear stress barrier results in slow energy accumulation and temperature rise and,thus,low chemical reactivity.The (011),(110),and (010) shock planes exhibit intermediate responses.The sensitivity of the seven shock planes can be ranked as follows:(101),(111) ＜(011),(110),(010) ＜ (100),(001).This study provides microscale insight into the response mechanisms and structure-property relationship of TATB crystal under dynamic loading and may facilitate designing explosives with high energy but low sensitivity.关键词
TATB/冲击/滑移/各向异性/ReaxFF/分子动力学Key words
TATB/Shock/Slip/Anisotropy/ReaxFF/Molecular dynamics分类
化学化工引用本文复制引用
周婷婷,宋华杰,黄风雷..冲击载荷下TATB晶体滑移和各向异性的分子动力学研究[J].物理化学学报,2017,33(5):949-959,11.基金项目
The project was supported by the National Natural Science Foundation of China (11402031,11372053,11221202).国家自然科学基金(11402031,11372053,11221202)资助项目 （11402031,11372053,11221202）
