温压作用下α?DNAN的晶体结构及力学性能  

Crystal Structure and Mechanical Properties of α?DNAN Under Temperature?Pressure Coupling

作　　者：李华荣[1] 杨永林[1] 宗和厚[1] 于海江[1] LI Hua-rong;YANG Yong-lin;ZONG He-hou;YU Hai-jiang(Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621999,China)

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621999

出　　处：《含能材料》2019年第3期230-235,I0005,共7页Chinese Journal of Energetic Materials

基　　金：中国工程物理研究院发展基金(2015B0302054);国家自然科学基金(11502251)

摘　　要：采用理论结合实验的方法研究了不同温度和压力条件下α?2,4?二硝基苯甲醚(α?DNAN)晶体结构变化,探讨其应用于平面波透镜低速层的潜力。综合实验(变温X射线衍射、高压拉曼光谱)和理论计算(密度泛函理论、分子动力学)结果表明,在所考察的温度(298～358 K)和压力(0.0001～1.5 GPa)范围内α?DNAN晶体均能稳定存在,没有发生相转移现象。热?力作用下,α?DNAN晶体的a轴方向因存在大量的π?π时,α?DNAN晶体密度随温度升高而降低;0.2 GPa条件下,313 K时α?DNAN晶体的密度较308 K和323 K时低,力学性能也相应较差,说明其晶体结构的变化是压力和温度协同作用的结果。The change in crystal structure ofα-2,4-dinitroanisole(α-DNAN)under the different conditions of temperatures and pressures was studied by the method of combining theory and experiment,and its application potential in the low velocity layer of plane wave lens was discussed.The results of comprehensive experiments(variable temperature X-ray diffraction,high pressure Raman spectra)and theoretical calculations(density functional theory,molecular dynamics)show that theα-DNAN crystals can exist stably in the range of the studied temperatures(298-358 K)and pressures(0.0001-1.5 GPa),and the phase transition phenomenon does not occur.Under temperature-pressure coupling,the a-axis direction of theα-DNAN crystal is most easily expanded or compressed due to the large amount ofπ-πaction.The b-axis direction is most difficult to be compressed due to its strong steric hindrance.At lower pressures(0.0001,0.6 GPa),the density ofα-DNAN crystals decreases with temperature increasing.Under the condition of 0.2 GPa,the density ofα-DNAN crystals at 313 K is lower than that of at 308 K and 323 K,and the mechanical properties are also correspondingly worse,which indicates that the change of crystal structure is the result of the synergistic effect of pressure and temperature.

关 键 词：α-2 4-二硝基苯甲醚(α-DNAN) 晶体结构 密度 力学性能 热-力耦合 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]