Starting with the molecular structure of α-RDX,the non-empirical full atom self-consistent force field( SCFF) for the explosive was derived via the first principles including electronic structure theory,intermolecular perturbation theory,and based on the SCFFphonon approach to calculating the anharmonic free energy,the isentropic locus for α-RDX was obtained,covering a pressure range from the ambient pressure to 55 GPa. The relationships between p( GPa) and V( cm~3·mol~(-1)),and between T( K) and V( cm~3·mo...
| 
推荐 
点击下列相关研究机构和相关文献作者，可以直接查到这些机构和作者被《中国知识资源总库》收录的其它文献，使您全面了解该机构和该作者的研究动态和历史。
