Structural Stability and Shock Decomposition of UH3 at High Temperature and High Pressure
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摘要: 利用统计物理模型构建了UH3晶体及其化学分解产物的状态方程，通过比较Gibbs自由能获得了UH3的高温高压相图，并将其应用于疏松和密实UH3冲击压缩性质研究中。结果表明：等温压缩下，UH3晶体在压力约74.0 GPa时发生化学分解，提高温度有助于化学分解的发生，但压力对UH3化学分解相边界的影响是非单调的；冲击加载下，密实UH3在35～50 GPa压力范围内发生化学分解，并且由于冲击分解伴随着明显的体积塌缩，分解产物的雨贡纽曲线位于等温压缩线下方，曲线位置关系反常；UH3的冲击分解压力随着疏松度的增大而减小，当UH3材料的初始疏松度为1.5时，在化学分解转变压力范围内，UH3的分解产物比UH3晶体更难压缩，表现出类似大疏松度材料在冲击作用下的“反常膨胀”现象。研究结果丰富了对UH3材料动态压缩特性的认识，为锕系金属氢化物的高温高压物理化学性质研究提供了理论参考。Abstract: Using statistical physical model, the equation of state of UH3 crystal and its chemical decomposition products were constructed in this paper. The phase diagram of UH3 at high temperature and high pressure was obtained by Gibbs free energy comparison, and the shock compression properties of UH3 with different initial densities were investigated. The results show that the chemical decomposition of UH3 crystals occurs at about 74.0 GPa under isothermal compression. Increasing the temperature promotes the chemical decomposition, but the influence of pressure on the chemical decomposition of UH3 is non-monotonic. Solid UH3 decomposes at 35–50 GPa under shock compression, and the chemical decomposition process is accompanied by obvious volume collapse, therefore, the Hugoniot of UH3 decomposition products lies below the isotherm, which is an abnormal phenomenon in comparison with ordinary metals or compounds. Moreover, the decomposition pressure of UH3 decreases with the increase of initial porosity. When the initial porosity is about 1.5, the decomposition products of UH3 are more difficult to compress than UH3 in crystal phase, thus showing a phenomenon similar to the abnormal expansion of large porosity materials under shock compression. These results enrich our understanding of dynamical compression behavior of UH3, and can serve as theoretical basis for further research on physical and chemical properties of actinide metal hydrides at high temperature and high pressure.
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Key words:
- UH3 /
- hydride /
- equation of state /
- high temperature and high pressure /
- structural stability /
- chemical decomposition
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图 1 U和H2的状态方程计算结果与文献数据的比较
Figure 1. Comparison of calculation results of uranium and hydrogen EOS model with reference data
图 2 U和H2的冲击温度和声速随压力的变化
Figure 2. Variations of shock temperature and sound velocity of uranium and hydrogen with pressure
图 3 UH3晶体及其分解产物的等温压缩线的比较
Figure 3. Comparison of isotherm between UH3 crystal and its decomposition products
图 4 UH3晶体及其分解产物的Gibbs自由能差值随压力的变化
Figure 4. Variation of Gibbs free energy differences for UH3 crystal and its decomposition products with pressure
图 6 不同初始密度UH3材料的冲击温度随压力的变化
Figure 6. Variation of shock temperature with pressure of UH3 with different initial densities
图 7 不同初始密度UH3材料的冲击压力随比容的变化
Figure 7. Variation of shock pressure with specific volume of UH3 with different initial densities
图 8 不同初始密度UH3材料的冲击波速度随粒子速度的变化
Figure 8. Variation of shock velocity with particle velocity of UH3 with different initial densities
表 1 UH3晶体相的状态方程参数
Table 1. Equation of state parameters for UH3 crystal phase
V0/(cm3·g−1) V0K/(cm3·g−1) B0/GPa $ {B}'{_{{ 0}}}$ ΘD0/K ΘE0/K g1 g2 g3 g4 0.0916 0.0882 123 4.76 169 1400 −0.1 1.2 4.17 −3.23 
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