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Part A: Materials Science

Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX

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Pages 2656-2677 | Received 05 Aug 2013, Accepted 19 May 2014, Published online: 13 Jun 2014

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Han Qin, Wei Zeng, Fu-Sheng Liu, Yun-Dan Gan, Bin Tang, Sheng-Hai Zhu & Qi-Jun Liu. (2021) The vibrational, thermodynamic and mechanical properties of four types HMX based on the first-principles study. Journal of Energetic Materials 39:2, pages 125-169.
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Yao Long & Jun Chen. (2019) Theoretical study of the microscopic Doppler effect for energetic material. Philosophical Magazine 99:14, pages 1763-1786.
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Articles from other publishers (24)

Shi-Yuan Bao, Wei Zeng, Fu-Sheng Liu, Zheng-Tang Liu & Qi-Jun Liu. (2024) Theoretical relationship between vibrational properties and impact sensitivity of energetic materials from the phonon upon transition theory. Chemical Physics 576, pages 112085.
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Chaoyang Zhang, Jing Huang & Rupeng BuChaoyang Zhang, Jing Huang & Rupeng Bu. 2023. Intrinsic Structures and Properties of Energetic Materials. Intrinsic Structures and Properties of Energetic Materials 157 202 .
Chen Yang, Yonghua Duan, Xiaoqi Wang, Mingjun Peng, Li Shen & Huarong Qi. (2022) Structural stability, electronic and optical properties of Zr-Al-N ternary nitrides using the first-principles explorations. Materials Today Communications 32, pages 103962.
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Chen Yang, Yuyu Wu & Yonghua Duan. (2022) Theoretical predictions of the electronic, optical and thermodynamic properties of the C40-type TMSi2 (TM = V, Nb and Ta) disilicides. Materials Today Communications 30, pages 103115.
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Huan Peng, Jian Guan, Qilong Yan, Xiaolong Fu, Bo Jin & Rufang Peng. (2021) Isothermal decomposition of HMX before and after thermally induced β–δ crystal transformation. CrystEngComm 23:43, pages 7698-7705.
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Yao Long & Jun Chen. (2021) Theoretical study of the critical dynamic behaviors for pore collapse in explosive. Modelling and Simulation in Materials Science and Engineering 29:5, pages 055009.
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Wen Qian & Chaoyang Zhang. (2021) Review of the phonon calculations for energetic crystals and their applications. Energetic Materials Frontiers 2:2, pages 154-164.
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X. Bidault & S. Chaudhuri. (2021) Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT. The Journal of Chemical Physics 154:16.
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Wenchao Tian, Chunmin Cheng, Chuqiao Wang & Wenhua Li. (2020) Research Progress on Thermal Conductivity of Graphdiyne Nanoribbons and its Defects: A Review. Recent Patents on Nanotechnology 14:4, pages 294-306.
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XinJie Wang, YanQing Wu & FengLei Huang. (2020) A fully coupled thermomechanical dislocation model for explosive crystal (β-HMX) subjected to isentropic compression loading. European Journal of Mechanics - A/Solids 82, pages 104001.
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Rupeng Bu, Hongzhen Li & Chaoyang Zhang. (2020) Polymorphic Transition in Traditional Energetic Materials: Influencing Factors and Effects on Structure, Property, and Performance. Crystal Growth & Design 20:5, pages 3561-3576.
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Xiao Zhao & Weihua Zhu. (2020) Possible pre-phase transition of the α-HMX crystal observed by the variation of hydrogen-bonding network under high pressures. CrystEngComm 22:2, pages 330-348.
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Yao Long & Jun Chen. (2019) Theoretical study of the defect evolution for molecular crystal under shock loading. Journal of Applied Physics 125:6.
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Guangrui Liu, Ruijun Gou, Hongzhen Li & Chaoyang Zhang. (2018) Polymorphism of Energetic Materials: A Comprehensive Study of Molecular Conformers, Crystal Packing, and the Dominance of Their Energetics in Governing the Most Stable Polymorph. Crystal Growth & Design 18:7, pages 4174-4186.
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Philip C. Myint & Albert L. NicholsIIIIII. (2016) Thermodynamics of HMX Polymorphs and HMX/RDX Mixtures. Industrial & Engineering Chemistry Research 56:1, pages 387-403.
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Zhaoyang Zheng & Jijun Zhao. (2016) Unreacted equation of states of typical energetic materials under static compression: A review. Chinese Physics B 25:7, pages 076202.
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Jiang Wen-Can, Chen Hua & Zhang Wei-Bin. (2016) First-principles study of the phonon spectrum and heat capacity of TATB crystal. Acta Physica Sinica 65:12, pages 126301.
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Wen Qian, Weibin Zhang, Hehou Zong, Guofang Gao, Yang Zhou & Chaoyang Zhang. (2015) Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study. Journal of Molecular Modeling 22:1.
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Yao Long & Jun Chen. (2015) A theoretical study of the stress relaxation in HMX on the picosecond time scale. Modelling and Simulation in Materials Science and Engineering 23:8, pages 085001.
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Yao Long & Jun Chen. (2015) Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. Journal of Applied Physics 118:11.
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Hua-Jie Song, Hua Li, Feng-Lei Huang, Shuo-Dao Zhang & Tao Hong. (2015) High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal, Zero-Point Vibration, and Anharmonic Effects. Chinese Physics Letters 32:8, pages 080501.
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Daniel E. Hooks, Kyle J. Ramos, C. A. Bolme & Marc J. Cawkwell. (2015) Elasticity of Crystalline Molecular Explosives. Propellants, Explosives, Pyrotechnics 40:3, pages 333-350.
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Qing Peng, Rahul, Guangyu Wang, Gui-Rong Liu, Stefan Grimme & Suvranu De. (2015) Predicting Elastic Properties of β-HMX from First-Principles Calculations. The Journal of Physical Chemistry B 119:18, pages 5896-5903.
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A. A. Rykounov. (2015) Structural and thermodynamic properties of two polymorphic modifications of the insensitive high explosive 5-nitro-2,4-dihydro-1,2,4-triazol-3-one (NTO) under finite pressures and temperatures from ab initio calculations. CrystEngComm 17:40, pages 7653-7662.
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