1. 毕业设计（论文）的内容和要求

（1）合成晶体，并培养其单晶； （2）建立晶体的模型。

通过对晶体的解析建立晶体的模型，采用理论计算的方法优化该模型； （3）分析1-10gpa对晶体结构的影响。

采用理论计算的方法分别研究10个压力点下晶体的内部结构变化，晶体能带和态密度的变化。

2. 参考文献

[1] Jin-Ting Wu, Jian-Guo Zhang, Tong Li, Zhi-Min Li , Tong-Lai Zhang. A novel cocrystal explosive NTO/TZTN with good comprehensive properties. RSC Adv., 2015, 5, 28354#8211;28359 [2] D. Spitzer, B. Risse, F. Schnell, V. Pichot, M. Klaumunzer M. R. Schaefer. Continuous engineering of nano-cocrystals for medical and energetic applications. Scientific Reports, 2014, 4:6575 [3] Hongwei Qiu, Rajen B. Patel, Reddy S. Damavarapu, Victor Stepanov. Nanoscale 2CL-20#183;HMX high explosive cocrystal synthesized by bead milling. CrystEngComm, 2015, 17, 4080#8211;4083 [4] Levinthal, M. L. Propellant made with co-crystals of cyclotetramethylenetetranitermine and ammonium perchlorate [P]. US Patent, 40816110, 1978, 4, 25. [5] Kira B. Landenberger, Adam J. Matzger.Cocrystal Engineering of a Prototype Energetic Material:Supramolecular Chemistry of 2,4,6-Trinitrotoluene. Crystal Growth Design, 2010, 12, 5341-5347 [6] Kira B. Landenberger, Adam J. Matzger. Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX).Crystal Growth Design. 2012, 12, 3603-3609 [7] Kira B. Landenberger, Onas Bolton, Adam J. Matzger. Two Isostructural Explosive Cocrystals with Significantly Different Thermodynamic Stabilities. Angew. Chem. Int. Ed. 2013, 52, 6468-6471 [8] David I. A. Millar,Helen E. Maynard-Casely,David R. Allan et al. Crystal engineering of energetic materials: Co-crystals of CL-20. CrystEngComm, 2012, 14, 3742-3749 [9] Onas Bolton, Adam J. Matzger. Improved Stability and Smart-Material FunctionalityRealized in an Energetic Cocrystal. Angew. Chem. Int. Ed. 2011, 50, 8960-8963 [10] Onas Bolton, Leah R. Simke, Philip F. Pagoria, Adam J. Matzger. High Power Explosive with Good Sensitivity: A 2:1 Cocrystal of CL-20:HMX. Cryst. Growth Des. 2012, 12, 4311#8722;4314

3. 毕业设计（论文）进程安排

2016.1.4--2016.2.28 收集相关资料； 2016.3.1--2016.4.1 晶体制备及熟悉软件的使用； 2016.4.2--2016.5.1晶体模拟计算分析； 2016.5.2--2016.6.1 论文撰写； 2016.6.2--2016.6.20论文修改，答辩。