有弹性的常数和钻石的热力学的性质被使用 CRYSTAL03 节目调查。格子参数,体积模量,热能力, Gr ü n eisen 参数,和 Debye 温度被获得。结果在对可得到的试验性、理论的数据的好同意。而且,在 V/V <SUB>0</SUB> ...有弹性的常数和钻石的热力学的性质被使用 CRYSTAL03 节目调查。格子参数,体积模量,热能力, Gr ü n eisen 参数,和 Debye 温度被获得。结果在对可得到的试验性、理论的数据的好同意。而且,在 V/V <SUB>0</SUB> 和压力之间的关系,在高压力下面的有弹性的常数成功地被获得。特别,在高压力下面的钻石的有弹性的常数第一理论上被获得。同时,有压力 P 和温度巢菜的热扩大 α
的变化在 0 870 GPa 和 0 1600 K 的范围系统地获得了。展开更多
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 vibrational energy spectra of OH stretch of H_(2)O in both vapour and liquid phases are calculated by using the quantized discrete self-trapping equation of nonlinear quantum theory.The results obtained are in goo...The vibrational energy spectra of OH stretch of H_(2)O in both vapour and liquid phases are calculated by using the quantized discrete self-trapping equation of nonlinear quantum theory.The results obtained are in good agreement with the experiment.Meanwhile,it is noted that the behaviour of the distribution of energy levels of high excited states obtained here is useful in optical spectrum research.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No. 10776022
文摘有弹性的常数和钻石的热力学的性质被使用 CRYSTAL03 节目调查。格子参数,体积模量,热能力, Gr ü n eisen 参数,和 Debye 温度被获得。结果在对可得到的试验性、理论的数据的好同意。而且,在 V/V <SUB>0</SUB> 和压力之间的关系,在高压力下面的有弹性的常数成功地被获得。特别,在高压力下面的钻石的有弹性的常数第一理论上被获得。同时,有压力 P 和温度巢菜的热扩大 α
的变化在 0 870 GPa 和 0 1600 K 的范围系统地获得了。
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.
文摘The vibrational energy spectra of OH stretch of H_(2)O in both vapour and liquid phases are calculated by using the quantized discrete self-trapping equation of nonlinear quantum theory.The results obtained are in good agreement with the experiment.Meanwhile,it is noted that the behaviour of the distribution of energy levels of high excited states obtained here is useful in optical spectrum research.
基金The project supported by National Natural Science Foundation of China under Grant No. 60436010 and the Scientific Research Foundation for Returned 0verseas Chinese Scholars of the Ministry of Education under Grant No. 2004176-6-4