Molecular-dynamics study of the structures, binding energies, and melting of clusters of fcc transition and noble metals using the Voter and Chen version of the embedded-atom model

1994 ◽  
Vol 49 (12) ◽  
pp. 8495-8498 ◽  
Author(s):  
J. García-Rodeja ◽  
C. Rey ◽  
L. J. Gallego ◽  
J. A. Alonso
Keyword(s):  
Molecular Dynamics ◽  
Noble Metals ◽  
Binding Energies ◽  
Atom Model ◽  
Embedded Atom

Peridynamic State-Based Models and the Embedded-Atom Model

2014 ◽  
Vol 15 (1) ◽  
pp. 179-205 ◽  
Author(s):  
Pablo Seleson ◽  
Michael L. Parks ◽  
Max Gunzburger
Keyword(s):  
Molecular Dynamics ◽  
The State ◽  
Computational Experiments ◽  
Continuum Models ◽  
Nonlocal Continuum ◽  
Material Models ◽  
Atom Model ◽  
Embedded Atom ◽  
Dynamics Models

AbstractWe investigate connections between nonlocal continuum models and molecular dynamics. A continuous upscaling of molecular dynamics models of the form of the embedded-atom model is presented, providing means for simulating molecular dynamics systems at greatly reduced cost. Results are presented for structured and structureless material models, supported by computational experiments. The nonlocal continuum models are shown to be instances of the state-based peridynamics theory. Connections relating multibody peridynamic models and upscaled nonlocal continuum models are derived.

Characterization of Interatomic Potentials by a Calculation of Defect Energy

1997 ◽  
Vol 491 ◽  
Author(s):  
Y. Kogure ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Noble Metals ◽  
Dynamics Simulation ◽  
Interatomic Potentials ◽  
Third Order ◽  
Jones Potential ◽  
Embedded Atom ◽  
Third Order Elastic Constants ◽  
Dynamics Simulations

ABSTRACTPotential functions used in molecular dynamics simulations for metals are characterized through a calculation of the third-order elastic constants, the Gruneisen parameters, and the molecular dynamics simulation of point defects. The Lennard-Jones potential and the embedded atom method potentials for noble metals (Cu, Ag, Au) are characterized by using a common program code.

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