The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperat...The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.展开更多
The line intensities of 001-000 transition of the asymptotic asymmetric-top 03 molecule at several tem- peratures are calculated by directly calculating the partition functions and regarding the rotationless transitio...The line intensities of 001-000 transition of the asymptotic asymmetric-top 03 molecule at several tem- peratures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant.The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database with -0.61% at 296 K.The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and line intensity at high temperature.Then we extend the calculation to higher temperatures.The line intensities and simulated spectra of v_3 band of the asymptotic asymmetric-top O_3 molecule at 4000 and 5000 K are reported.The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.展开更多
基金jointly supported by the National Science and Technology Major Project(Nos.2016ZX05002-005-07HZ,2016ZX05014-001-008HZ,and 2016ZX05026-002-002HZ)National Natural Science Foundation of China(Nos.41720104006 and 41274124)+2 种基金Chinese Academy of Sciences Strategic Pilot Technology Special Project(A)(No.XDA14010303)Shandong Province Innovation Project(No.2017CXGC1602)Independent Innovation(No.17CX05011)。
基金The project supported by National Natural Science Foundation of China under Grant No. 10676025, and the Research Fund for the Doctoral Program of High Education of China under Grant No. 20050610010
基金中国科学院资助项目，Scientific Research Foundation for Returned Overseas Chinese Scholars，Ministry of Education of China
文摘The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.
基金supported by National Natural Science Foundation of China under Grant No.10574096the Major Program for Basic Research of National Security of China under Grant No.5134202-04the Natural Science Foundation of the Bureau of Education of Guizhou Province under Grant No.2006204
文摘The line intensities of 001-000 transition of the asymptotic asymmetric-top 03 molecule at several tem- peratures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant.The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database with -0.61% at 296 K.The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and line intensity at high temperature.Then we extend the calculation to higher temperatures.The line intensities and simulated spectra of v_3 band of the asymptotic asymmetric-top O_3 molecule at 4000 and 5000 K are reported.The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.
