Temperature Dependent Effective Embedded Atom Method Potential for Steady State High Temperature Applications

2010 ◽  
Vol 7 (1) ◽  
pp. 176-181 ◽  
Author(s):  
Arun K. Subramaniyan ◽  
C. T. Sun
Keyword(s):  
Steady State ◽  
High Temperature ◽  
Embedded Atom Method ◽  
Temperature Dependent ◽  
Embedded Atom ◽  
Embedded Atom Method Potential ◽  
Temperature Applications

An embedded-atom method interatomic potential for Pd–H alloys

2008 ◽  
Vol 23 (3) ◽  
pp. 704-718 ◽  
Author(s):  
X.W. Zhou ◽  
J.A. Zimmerman ◽  
B.M. Wong ◽  
J.J. Hoyt
Keyword(s):  
Computational Models ◽  
Mechanical Response ◽  
Hydrogen Diffusion ◽  
Interatomic Potential ◽  
Diffusion Mechanism ◽  
Miscibility Gap ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Formidable Challenge ◽  
Embedded Atom Method Potential

Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

scholarly journals Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

2012 ◽  
Vol 85 (24) ◽  
Author(s):  
B. Jelinek ◽  
S. Groh ◽  
M. F. Horstemeyer ◽  
J. Houze ◽  
S. G. Kim ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Fe Alloys ◽  
Embedded Atom Method Potential
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