C_(3)N_(4)热化学状态方程的研究及应用初探  

Study and Preliminary Application of the Thermochemical Equation of State of C_(3)N_(4)

作　　者：陈玉兰 裴红波 郭文灿[2] 刘福生[1] 甘云丹 李星翰 CHEN Yulan;PEI Hongbo;GUO Wencan;LIU Fusheng;GAN Yundan;LI Xinghan(School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,Sichuan,China;National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621999,Sichuan,China;Xi’an Modern Chemistry Research Institute,Xi’an 710065,Shaanxi,China)

机构地区：[1]西南交通大学物理科学与技术学院,四川成都610031 [2]中国工程物理研究院流体物理研究所冲击波物理与爆轰物理全国重点实验室,四川绵阳621999 [3]西安近代化学研究所,陕西西安710065

出　　处：《高压物理学报》2025年第5期14-24,共11页Chinese Journal of High Pressure Physics

基　　金：国家自然科学基金(11902276);冲击波物理与爆轰物理全国重点实验室基金(2024CXPTGFJJ06408);四川省自然科学基金(2022NSFSC1802)。

摘　　要：C_(3)N_(4)在超硬材料合成和光催化等领域具有广泛的应用,然而,其在高温高压下的相变和物理行为尚未完全清楚,研究其热化学状态方程十分必要。利用分解相边界及常温压缩线数据,提出了一种定量研究C_(3)N_(4)热化学状态方程的高精度、低成本的新方法。对C_(3)N_(4)的石墨相和正交相建立了三项式热化学状态方程,由此计算的诸多物理量与第一性原理计算结果及实验结果吻合良好,证明了热化学状态方程的可靠性。利用C_(3)N_(4)热化学状态方程,对特定温度压力下C_(3)N_(4)的争议相进行了初步判断。此外,将C_(3)N_(4)热化学状态方程加入新型富氮炸药5,5′-联四唑-1,1′-二氧二羟铵(TKX-50)的爆轰参数计算中,显著降低了TKX-50爆轰参数计算值与实验值之间的误差,为新型炸药爆轰机理研究提供了新的参考方向。C_(3)N_(4) has a wide range of applications in the synthesis of superhard materials and photocatalysis materials,but its phase transitions and physical behaviors under high pressure and high temperature conditions are not fully understood.Therefore,it is necessary to study its thermochemical equation of state.In this paper,we propose a novel,high-precision and low-cost method for quantitatively determining the equation of state of C_(3)N_(4),based on decomposition phase boundary and compression line at room temperature.We constructs the equation of state for two phases of C_(3)N_(4),and the corresponding physical quantities match well with first-principles calculations and experimental values,proving the reliability of the equation of state.Based on the equation of state of C_(3)N_(4),we make a preliminary judgment on the phase state of the controversial points.Furthermore,this study attempts to incorporate the equation of state of C_(3)N_(4) into the research on the detonation mechanism of novel nitrogen-rich explosives.It significantly reduces the longstanding errors between the calculated values and experimental values of the detonation parameters of the explosives,and provides a new reference direction for the research on the detonation parameter calculations of new explosives.

关 键 词：C_(3)N_(4) 热化学状态方程 相边界 富氮炸药 

分 类 号：O521.2[理学—高压高温物理]