First-principles Study on State Equation and Thermodynamic Properties of Energetic Ionic Salt TKX-50

doi:10.19596/j.cnki.1001-246x.8740

Abstract

Abstract:

By employing first-principles based on density functional theory, combined with the Debye model and lattice dynamics theory, the themodynamic properties and state equation of TKX-50 under high temperture and pressure are calculated. It is shown that, the calculated lattice constants of TKX-50 agree well with the available experimental and other theoretical data. And then we calculate the lattice structure and relate thermodynamic properties under different temperature and pressure. The results show that the lattice of TKX-50 is the most difficult to compress along the a-axis; the thermal capacity is influenced by temperature and pressure strongly; the Debye temperature, Gruneison constant, and the thermal expansion coefficient changes rapidly with temperature. The results of this paper not only reveal how the thermodynamic properties of TKX-50 change with temperature and pressure, a guide to predict and explain its temperature pressure performance, but also provide necessary theoretical support, for the engineering application and risk assessment of TKX-50.

Key words: high temperature and high pressure, TKX-50, thermodynamic properties, first-principles

CLC Number:

Meng ZHOU, Yingqi TAO, Xiaoyun ZHOU, Yulong ZHANG, Cai CHENG. First-principles Study on State Equation and Thermodynamic Properties of Energetic Ionic Salt TKX-50[J]. Chinese Journal of Computational Physics, 2024, 41(4): 487-493.

Figures/Tables 7

Fig.1 Molecular structure of TKX-50

Fig.2 Variation of total energy with volume for TKX-50 at 0 K

Table 1 Comparison of calculated equilibrium structure parameters of TKX-50 at 0 K and experimental data

	TKX-50计算值	TKX-50实验值/(100 K)^[7]	TKX-50实验值/(173 K)^[7]	TKX-50实验值/(298 K)^[7]
a/nm	0.556 58	0.548 72	0.542 60	0.544 08
b/nm	1.137 64	1.172	1.165 97	1.175 14
c/nm	0.642 49	0.648 33	0.650 13	0.656 12
α/°	90	90	90	90
β/°	96.407 5	95.402	95.256	95.071
γ/°	90	90	90	90
V/nm³	0.406 816	0.408 97	0.409 58	0.417 86

Fig.3 Variation of TKX-50 (a) lattice constants and (b) volume with P at different temparatures

Fig.4 Variation of (a) bulk modulus and (b) its first derivative of pressure of TKX-50 with pressure at different temperatures

Fig.5 Variation of (a) heat capacity CV and (b) Debye temperature of TKX-50 with T at different pressures

Fig.6 Variation of (a) Gruneison constant and (b) thermal expansion coefficient of TKX-50 with pressure at different temperatures

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