scholarly journals Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys

2019 ◽  
Vol 151 (21) ◽  
pp. 214502 ◽  
Author(s):  
M. I. Mendelev ◽  
Y. Sun ◽  
F. Zhang ◽  
C. Z. Wang ◽  
K. M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Empirical Potential ◽  
Semi Empirical ◽  
Zr Alloys

MOLECULAR-DYNAMICS SIMULATION OF RADIATION DAMAGE ON COPPER CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1025-1032
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Energy ◽  
Potential Energy ◽  
Radiation Damage ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
External Radiation ◽  
Empirical Potential ◽  
Copper Clusters

The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5–50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.

MOLECULAR DYNAMICS SIMULATION OF UO2: AN ALTERNATIVE RIGID ION MODEL POTENTIAL

2011 ◽  
Vol 25 (09) ◽  
pp. 1201-1210 ◽  
Author(s):  
S. D. GÜNAY ◽  
Ü. AKDERE ◽  
H. B. KAVANOZ ◽  
Ç. TAŞSEVEN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Changes ◽  
Model Potential ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ion Diffusion ◽  
Coordination Numbers ◽  
Interionic Potential ◽  
Semi Empirical

A semi-empirical effective interionic potential model has been parameterized to investigate UO 2 by molecular dynamics simulation technique. The simulations were performed in the constant pressure–temperature ensemble between 300 K–3200 K at 100 K intervals. The pair distribution functions and coordination numbers signal the onset of structural changes at temperatures in accord with the Bredig transition and melting. The oxygen ion diffusion coefficients calculated from the mean square displacements markedly increase the liquid like value at T > 2100 K . The transition to the superionic state and melting are well reproduced within the limitations of a rigid ion potential.

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