Molecular dynamics study on superheating of Pd at high heating rates

Abstract

Molecular dynamics simulations are employed here to study the melting and superheating behaviors of bulk Palladium at high heating rates. Quantum Sutton-Chen many body potential is used for these simulations. Being heated, the superheating and melting behavior is found to be strongly affected by the heating rate, and heating rate induced randomization during non-equilibrium heating processes is found to be the main driving force for phase transformation, and it eliminates the energy barrier for nucleation. Not only Pd crystals but also Pd crystals with defects are studied. And the upper limit of heating rate induced superheating is determined to be around 2100 K.

Keywords:

• Molecular dynamics simulations
• Melting
• Phase transformation

Acknowledgement

This work was supported by the National Natural Science Foundation of China (Grant No. 20273012).