Molecular Dynamics Simulation of Elastic Properties on Nitromethane Crystal and Crystal Defects

摘要：

　　In order to explore the static mechanical properties of nitromethane under different sections and different defects, periodic simulation calculation at isothermal-isobaric ensemble (in 3GPa、 298k) is carried out with molecular dynamics method and COMPASS force field.The results show that the elastic coefficients of nitromethane in crystal surface (001), (010) and (1 00) are different with obvious ainsotropy.Two kinds of dislocation, vacancy, hole and two kinds of doping in nitromethane (001) were built, the results show that defects affect the mechanical properties of the nitromethane (001) crystal, among which the vacancies and holes were affected most obviously, but there are still some certain toughness, malleability and plasticity left.

关键词： nitromethane defects molecular dynamics mechanical properties

作者: LI Ning GAN Qiang LI Biao FENG Changgen

作者单位: State Key Laboratory of Explosion Science and technology, Beijing Institute of Technology, Beijing 10081, China

会议类型: 国际会议

会议名称: the 2016 International Seminar on Advanced Materials Research(2016先进材料研究国际研讨会)

会议地点: 昆明

会议语种:英文

页码: 527-533

在线出版日期: 2016-10-14（万方平台首次上网日期，不代表论文的发表时间）