Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

摘要

＜正＞ 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 tempera-ture,and bulk modulus of MgB2 are obtained.Meanwhile,the dependence of the bulk modulus B,the lattice parametersa and c,and the unit cell volume V on the applied pressure are presented,It is demonstrated that the method introducedhere can well reproduce the experimental results with a reasonable accuracy.