scholarly journals Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

2006 ◽  
Vol 74 (10) ◽  
Author(s):  
M. I. Mendelev ◽  
J. Schmalian ◽  
C. Z. Wang ◽  
J. R. Morris ◽  
K. M. Ho
Keyword(s):  
Glass Transition ◽  
Liquid Glass ◽  
Embedded Atom Method ◽  
Component System ◽  
Interface Mobility ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

Simulation of Dynamics of Liquid-Glass Transition

1995 ◽  
Vol 407 ◽  
Author(s):  
Y. Kogure ◽  
K. Kunitomi ◽  
Y. Nakamura ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Liquid Glass ◽  
Embedded Atom Method ◽  
Liquid Sample ◽  
Glass State ◽  
Embedded Atom ◽  
Embedded Atom Method Potential ◽  
Dynamics Method ◽  
Second Peak

ABSTRACTGlass transition of of copper is simulated by the molecular dynamics method. Embedded atom method potential is used. The glass state was produced by quenching the liquid sample, which was produced by melting a crystal. The split second peak in RDF was observed in the glass state.

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

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

2018 ◽  
Vol 32 (11) ◽  
pp. 1850133
Author(s):  
J. H. Xia ◽  
Xue-Mei Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Correction Function ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Analysis Technique ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential ◽  
Pair Analysis

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co[Formula: see text]Ni[Formula: see text] cluster becomes a core–shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co[Formula: see text]Ni[Formula: see text] crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

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