Modified charge transfer–embedded atom method potential for metal/metal oxide systems

2004 ◽  
Vol 69 (3) ◽  
Author(s):  
X. W. Zhou ◽  
H. N. G. Wadley ◽  
J.-S. Filhol ◽  
M. N. Neurock
Keyword(s):  
Charge Transfer ◽  
Metal Oxide ◽  
Embedded Atom Method ◽  
Oxide Systems ◽  
Embedded Atom ◽  
Metal Metal ◽  
Embedded Atom Method Potential

Exploring simulation methods for self-healing oxide films

2006 ◽  
Vol 978 ◽  
Author(s):  
Ivan Lazic ◽  
Barend Thijsse
Keyword(s):  
Potential Model ◽  
Film Growth ◽  
Embedded Atom Method ◽  
Self Healing ◽  
Oxide Systems ◽  
Ionic Potential ◽  
Embedded Atom ◽  
First Results ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

AbstractNew methods for modeling oxide film growth using MD (molecular dynamics) simulations are explored in order to study the atomic mechanism of the self-healing oxidation phenomenon in metal/oxide systems. A modified MEAM (modified embedded atom method) potential is proposed and extended by a variable charge ionic potential model from the literature, for which the PPPM (particle-particle-particle-mesh) was used as Coulomb solver. In this work the first results are reported. The ionic potential model is tested in combination with the PPPM solver. The results are excellent.

High-resolution electron microscopy of metal/metal and metal/metal-oxide interfaces in the Ag/Ni and Au/Ni systems

1990 ◽  
Vol 5 (9) ◽  
pp. 1995-2003 ◽  
Author(s):  
Y. Gao ◽  
Karl L. Merkle
Keyword(s):  
Electron Microscopy ◽  
High Resolution ◽  
Metal Oxide ◽  
High Resolution Electron Microscopy ◽  
Misfit Dislocations ◽  
Oxide Systems ◽  
Lattice Statics ◽  
Embedded Atom ◽  
Resolution Electron ◽  
Metal Metal

The atomic structures of heterophase interfaces with large misfits (>14% in Ag/Ni and Au/Ni) and with small misfits (∼2% in Ag/NiO and Au/NiO) have been studied by high-resolution electron microscopy (HREM). It is found that all interfaces are strongly faceted on (111) planes. This indicates that (111) interfaces have the lowest interfacial energy in both metal/metal and metal/metal-oxide systems. For the metal interfaces, this also agrees with determinations of interfacial energies by lattice statics calculations. The large misfit of Ag/Ni and Au/Ni interfaces is accommodated by misfit dislocations. Observations of misfit localization by HREM are in good agreement with images derived from computer simulation, based on relaxed structures, obtained in embedded atom calculations. All misfit dislocations at the Ag/Ni and Au/Ni interfaces lie exactly in the plane of the interfaces, while the dislocations at Ag/NiO and Au/NiO interfaces reside at a stand-off distance, 3 to 4 (111)Ag or (111)Au interplanar spacings from the interfaces.

Surface to bulk charge transfer at an alkali metal/metal oxide interface

2003 ◽  
Vol 547 (1-2) ◽  
pp. L859-L864 ◽  
Author(s):  
R Lindsay ◽  
E Michelangeli ◽  
B.G Daniels ◽  
M Polcik ◽  
A Verdini ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Metal Oxide ◽  
Oxide Interface ◽  
Metal Metal ◽  
Bulk Charge

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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