Molecular dynamics simulations of energy transfer in shocked molecular systems

1986 ◽  
Vol 30 (S20) ◽  
pp. 763-765 ◽  
Author(s):  
A. M. Karo ◽  
J. R. Hardy
Keyword(s):  
Molecular Dynamics ◽  
Energy Transfer ◽  
Molecular Dynamics Simulations ◽  
Molecular Systems ◽  
Dynamics Simulations

scholarly journals Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations

2017 ◽  
Vol 473 (2202) ◽  
pp. 20170084 ◽  
Author(s):  
Saeed Zare Chavoshi ◽  
Shuozhi Xu ◽  
Saurav Goel
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Melting Method ◽  
Molecular Systems ◽  
Equilibrium Melting Point ◽  
Wide Range ◽  
Dynamics Simulations ◽  
Solid Liquid

We performed molecular dynamics simulations to study the equilibrium melting point of silicon using (i) the solid–liquid coexistence method and (ii) the Gibbs free energy technique, and compared our novel results with the previously published results obtained from the Monte Carlo (MC) void-nucleated melting method based on the Tersoff-ARK interatomic potential (Agrawal et al. Phys. Rev. B 72 , 125206. ( doi:10.1103/PhysRevB.72.125206 )). Considerable discrepancy was observed (approx. 20%) between the former two methods and the MC void-nucleated melting result, leading us to question the applicability of the empirical MC void-nucleated melting method to study a wide range of atomic and molecular systems. A wider impact of the study is that it highlights the bottleneck of the Tersoff-ARK potential in correctly estimating the melting point of silicon.

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