四川大学学报（自然科学版）2021，Vol.58Issue(1)：111-120,10.DOI:10.19907/j.0490-6756.2021.014003
高温高压下CL-20的晶格参数和力学性能理论模拟
Theoretical predictions of lattice parameters and mechanical properties of CL-20 under the temperature and pressure
摘要
Abstract
The molecular dynamics with condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field have been employed to study high energetic material CL-20 . The lattice parameters and elastic constants in the pressure range of 0～10 GPa (forε-CL-20) and 0～20 GPa (forα-,β-,and g-CL-20) at room temperature ,and in the temperature range of 100～500 K at room pressure are predicted .The good agreement of lattice parameters ,pressure-volume relation and elastic constants of the greatest stability phaseε-CL-20 shows the accuracy of our simulations .The theoretical predictions of lattice parameters and mechanical properties of CL-20 under temperature and pressure may provide powerful guidelines for the engineering application and await further experimental confirmation .关键词
分子动力学/含能材料/晶格参数/弹性常数Key words
Molecular dynamics/Energetic materials/Lattice parameter/Elastic constants分类
数理科学引用本文复制引用
谭嘉进,李小燕,于白茹,李洋,李艳芳,葛妮娜,袁姣楠,姬广富..高温高压下CL-20的晶格参数和力学性能理论模拟[J].四川大学学报（自然科学版）,2021,58(1):111-120,10.基金项目
国家自然科学基金(11664002,41761090) （11664002,41761090）
中国博士后科学基金(2014M562336) （2014M562336）
