Effects of copper micro-particles on the detonation characteristics of RDX powder

Xue, Mi-An; Yuan, Xiaoli; Fu, Xun; Wu, Jinghe; Lin, Pengzhi; Dong, Huafeng; Song, Ye; Zhu, Wenjun; Wang, Yanping; Huang, Zhongwei

doi:10.1088/0022-3727/42/4/045504

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“…In our computations, the cutoff energy of plane waves expanding the electronic wave functions that is set for Co 2 Zr and Co 2 Ti is 540 eV, 500 eV for Co 3 Ti [24]. Referring to the conclusion of Monkhorst-Pack [31], the k-points of Co 2 Zr and Co 2 Ti are set as 6 × 6 × 6 and 7 × 7 × 7, and 15 × 15 × 15 for Co 3 Ti [24], respectively, for Brillouin zone integration. Based on these parameters, the total energy of Co 2 Zr and Co 2 Ti is self-consistent converging to 3.4 × 10 −7 ev/atom Appl.…”

Section: Calculation Parametersmentioning

confidence: 99%

“…Intermetallic compounds are widely exploited and utilized due to their distinguished properties among the common metal in mechanical, electrical, magnetic and chemical properties [1][2][3]. For instance, they show high tensile strength, good ductility, high corrosion resistance and thermal stability, which are attributed to the divergences in the chemical bonding of metal atoms [4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

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First Principles Calculations on Elastic, Thermodynamic and Electronic Properties of Co2Zr and Co2Ti at High Temperature and Pressure

et al. 2020

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Co2Zr and Co2Ti are both cubic crystals with a Cu2Mg-type structure. The elastic, thermodynamic and electronic properties of the intermetallic compounds Co2Zr and Co2Ti are investigated by using ab initio plane-wave pseudopotential density functional theory (PWPDFT) and generalized gradient approximation (GGA) under high temperature and pressure. The partially calculated results are consistent with the available experimental data. The elastic properties of Co2Zr and Co2Ti under high pressure were first studied by first principles calculations. The results indicate that the elastic constants, elastic modulus and Poisson’s ratio are functions of pressure, indicating that the effect of pressure on the ductility and anisotropy is significant. The thermodynamic properties are also calculated by the quasi-harmonic Debye model. In the range of 0~100 GPa pressure and 0~1500 K temperature, the Debye temperature Θ, the heat capacity CV and the thermal expansion α vary with pressure and temperature. Co2Ti has a higher Debye temperature than Co2Zr under the same pressure. Decreasing temperature and increasing pressure have the same effects on CV and α. The electron density difference and density of states of Co2Zr and Co2Ti are finally investigated. The results show that both Co2Zr and Co2Ti are typically metal crystals but Co2Zr has greater covalence than Co2Ti.

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