VLWR程序计算CHNO炸药爆轰性能碳相态的选择

用VLWR程序预测不同种类炸药爆轰性能参数时用石墨、金刚石和类液态碳三套固态碳参数。用最小自由能原理确定爆轰产物平衡态组份。通过加入固态碳的相态的选择，修改了原VLWR程序中固态碳的自由能计算。用修改后的VLWR程序计算了石墨、金刚石和类液态碳的Gibbs自由能。根据最小自由能原理，从三种碳相中确定了炸药爆轰产物CJ点碳最有可能的相态，计算了炸药的爆轰参数。用有碳相选择的VLWR程序计算了黑索今（ RDX）、奥克托今（ HMX）和太安（ PETN）等12种CHNO炸药的爆轰参数。结果表明：计算结果与实验值吻合较好。

Selection of Carbon Phase in Calculation of Detonation Performance by VLWR Program for CHNO Explosives

The detonation performance parameters of different types of explosives were predicted with VLWR (Virial-Wu-R) code, and three sets of solid carbon parameters, including graphite parameters, diamond parameters and liquid carbon parameters were used. The component of equilibrium state for detonation products was determined based on the minimum Gibbs free-energy principle. The free-energy calculation of solid carbon in original VLWR program was modified by selecting the solid carbon phase in the calculation process. The Gibbs free-energy of graphite, diamond and liquid carbon were calculated by revised VLWR program. The most likely phase of carbon at C-J point for the detonation products was determined from three kinds of carbon phases, then the detonation parameters of explosive were calculated based on the minimum Gibbs free-energy principle. The detonation parameters of dozen CHNO explosives, including RDX, HMX, PETN etc were calculated with carbon phase selection. Results show that the calculated results were in good agreement with the experimental ones.