Comparison of interatomic potential models on the molecular dynamics simulation of fast-ion conductors: A case study of a Li garnet oxide Li7La3Zr2O12

2019 ◽  
Vol 162 ◽  
pp. 333-339 ◽  
Author(s):  
Jin Dai ◽  
Qian Chen ◽  
Tobias Glossmann ◽  
Wei Lai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Potential Models ◽  
Fast Ion Conductors ◽  
Fast Ion ◽  
Ion Conductors

scholarly journals Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

2021 ◽  
Author(s):  
Robert Szydlowski
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Linear Thermal Expansion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Potential Models ◽  
Embedded Atom

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data

scholarly journals Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

2021 ◽  
Author(s):  
Robert Szydlowski
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Linear Thermal Expansion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Potential Models ◽  
Embedded Atom

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data

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