Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（...Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（QMD） simulations based on density functional theory including dispersion corrections（DFT-D）. We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm^3 to 3.40 g/cm^3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO_（2~–）N_2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions（PCFs）and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states（DOS）.展开更多
According to first-principles calculations, it is our prediction that bilayer phosphorene（BLP） will become a quasitwo-dimensional superconductor under a certain degree of interlayer compression. A decreasing interla...According to first-principles calculations, it is our prediction that bilayer phosphorene（BLP） will become a quasitwo-dimensional superconductor under a certain degree of interlayer compression. A decreasing interlayer distance may realize the transition in the BLP from a semiconducting phase to a metallic phase. On the other hand, a severe vertical compression may make the BLP lattice become dynamically unstable. It is found that in the stable metallic phase of the BLP, interlayer phonon modes dominate the electron-phonon coupling λ. The obtained λ can be greater than 1 and the superconducting temperature T_c can be higher than 10 K.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11374217,11135012,and 11375262)the Joint Fund of the National Natural Science Foundation of Chinathe China Academy of Engineering Physics(Grant No.11176020)
文摘Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（QMD） simulations based on density functional theory including dispersion corrections（DFT-D）. We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm^3 to 3.40 g/cm^3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO_（2~–）N_2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions（PCFs）and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states（DOS）.
基金Project supported by the State Key Program for Basic Researches of China(Grant No.2014CB921103)the Natural Science Foundation of Jiangsu Province,China(Grant Nos.BK20141441 and BK2010012)
文摘According to first-principles calculations, it is our prediction that bilayer phosphorene（BLP） will become a quasitwo-dimensional superconductor under a certain degree of interlayer compression. A decreasing interlayer distance may realize the transition in the BLP from a semiconducting phase to a metallic phase. On the other hand, a severe vertical compression may make the BLP lattice become dynamically unstable. It is found that in the stable metallic phase of the BLP, interlayer phonon modes dominate the electron-phonon coupling λ. The obtained λ can be greater than 1 and the superconducting temperature T_c can be higher than 10 K.
