Elastic Constants of Superconducting MgB2 fromMolecular Dynamics Simulations with Shell Model |
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| Authors: | GUO Yun-Dong CHEN Xiang-Rong YANG Xiang-Dong GOU Qing-Quan |
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| Affiliation: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. Department of Physics, Neijiang Teacher's College, Neijiang641112, China;3. International Centre for Materials Physics, the Chinese Academy of Sciences, Shenyang 110016, China |
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| Abstract: | The elastic constants of superconducting MgB2 arecalculated using a molecular dynamics method (MD) with shell model. Thelattice 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 isdemonstrated that the method introduced here can well reproduce theexperimental results with a reasonable accuracy. |
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| Keywords: | MgB2 elastic constants shell model molecular dynamics |
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