It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in ...It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.展开更多
By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pr...By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pressure P=7.9×10^(3)-1.6×10^(6) GPa and temperature T=25-2800 eV),silicon(P=2.6×10^(3)-7.9×10^(5) GPa and T=21.5-1393 eV),and aluminum(P=5.2×10^(3)-9.0×10^(5) GPa and T=25-1393 eV)over wide ranges of pressure and temperature.In particular,we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures,such as pressure,ionization energy,and equation of state.By comparing the SDFT and MDFT results with those of other first-principles methods,such as extended first-principles molecular dynamics and path integral Monte Carlo methods,we find that the SDFT and MDFT methods show satisfactory precision,which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures.展开更多
为了研究钕铁硼铁磁性材料在冲击波作用下的力学与磁学性质,利用一级轻气炮驱动飞片的方法对钕铁硼进行冲击加载实验,采用锰铜压阻传感器测量了钕铁硼内部不同位置的压力变化历程。给出了3~7 GPa压力范围内,钕铁硼的Hugoniot关系以及冲...为了研究钕铁硼铁磁性材料在冲击波作用下的力学与磁学性质,利用一级轻气炮驱动飞片的方法对钕铁硼进行冲击加载实验,采用锰铜压阻传感器测量了钕铁硼内部不同位置的压力变化历程。给出了3~7 GPa压力范围内,钕铁硼的Hugoniot关系以及冲击波阵面上压力与温度的关系;计算了钕铁硼的Grüneisen状态方程参数;建立了飞片碰撞加载钕铁硼的计算模型,对钕铁硼的冲击响应进行了数值模拟计算,计算得到的压力峰值与实验测得的压力峰值基本相符。对冲击后的磁体进行了微观结构观测,分析了钕铁硼退磁机制。结果发现:冲击后磁体发生沿晶断裂,磁体晶界相的微观结构没有发生变化,沿晶断裂弱化了晶界相隔断主相之间交换耦合的作用。经冲击的磁体的矫顽力损失很大,从21.4 k Oe降至3.2 k Oe,在难磁化方向矫顽力只有1.2 k Oe,但难易磁化方向并未发生改变。展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11372053,11402031,11221202 and 11172044the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M
文摘It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.
基金supported by the National Key R&D Program of China under Grant No.2025YFB3003603the National Natural Science Foundation of China under Grant Nos.12135002 and 12105209.
文摘By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pressure P=7.9×10^(3)-1.6×10^(6) GPa and temperature T=25-2800 eV),silicon(P=2.6×10^(3)-7.9×10^(5) GPa and T=21.5-1393 eV),and aluminum(P=5.2×10^(3)-9.0×10^(5) GPa and T=25-1393 eV)over wide ranges of pressure and temperature.In particular,we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures,such as pressure,ionization energy,and equation of state.By comparing the SDFT and MDFT results with those of other first-principles methods,such as extended first-principles molecular dynamics and path integral Monte Carlo methods,we find that the SDFT and MDFT methods show satisfactory precision,which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures.
文摘为了研究钕铁硼铁磁性材料在冲击波作用下的力学与磁学性质,利用一级轻气炮驱动飞片的方法对钕铁硼进行冲击加载实验,采用锰铜压阻传感器测量了钕铁硼内部不同位置的压力变化历程。给出了3~7 GPa压力范围内,钕铁硼的Hugoniot关系以及冲击波阵面上压力与温度的关系;计算了钕铁硼的Grüneisen状态方程参数;建立了飞片碰撞加载钕铁硼的计算模型,对钕铁硼的冲击响应进行了数值模拟计算,计算得到的压力峰值与实验测得的压力峰值基本相符。对冲击后的磁体进行了微观结构观测,分析了钕铁硼退磁机制。结果发现:冲击后磁体发生沿晶断裂,磁体晶界相的微观结构没有发生变化,沿晶断裂弱化了晶界相隔断主相之间交换耦合的作用。经冲击的磁体的矫顽力损失很大,从21.4 k Oe降至3.2 k Oe,在难磁化方向矫顽力只有1.2 k Oe,但难易磁化方向并未发生改变。
