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首页> 外文会议>DAE Solid State Physics Symposium >Computational Study of Solid Energetic Oxidizer Ammonium Nitrate under High Pressure
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Computational Study of Solid Energetic Oxidizer Ammonium Nitrate under High Pressure

机译：高压下固体能量氧化剂铵硝酸铵的计算研究

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Understanding the crystal structure, bonding and stability are crucial to explore the potential applications of an energetic material. In the present work, we made a detailed analysis of crystal structure, hydrogen bonding, equation of state and vibrational spectra of AN-IV using van der Waals density functional calculations. The obtained ground state properties are in good agreement with the experimental data. The calculated elastic moduli show that the AN-IV is mechanically stable. The computed elastic and equilibrium bulk moduli indicate the soft nature of this material. We have also calculated the zone center phonon frequencies. The crystal structure of AN-IV with Pmmn symmetry is found to be dynamically unstable at the center of the Brillouin zone within the harmonic approximation. Our calculations suggest that anharmonic effects play a major role in determining the stability of the energetic material under investigation.
机译：理解晶体结构，粘接和稳定性至关重要，探索能量材料的潜在应用。在本作工作中，使用Van der Waals密度函数计算对晶体结构，氢键，状态和振动光谱的晶体结构，氢键和振动光谱进行详细分析。获得的地位特性与实验数据吻合良好。计算的弹性模量表明，AN-IV是机械稳定的。计算的弹性和平衡散装Moduli表示该材料的柔软性质。我们还计算了区域中心声子频率。发现具有PMMN对称性的AN-IV的晶体结构在谐波近似内在布里渊区的中心动态不稳定。我们的计算表明，ANHARMONIC效应在确定调查中的能量材料的稳定性方面发挥了重要作用。

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