Molecular Dynamics Simulation of Liquid Cu-Ni Alloy Using Embedded Atom Method

2013 ◽  
Vol 643 ◽  
pp. 116-119
Author(s):  
Teng Fang ◽  
Li Wang ◽  
Yu Qi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Mixing Enthalpy ◽  
Embedded Atom Method ◽  
Liquid Density ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Thermodynamics And Dynamics ◽  
Calculated Liquid

Molecular dynamics simulation has been performed to explore the thermodynamics and dynamics properties of liquid Cu-Ni alloy based upon developed embedded atom methods (EAM), namely due to G. Bonny. The calculated liquid density shows that the potential underestimates the measured atomic density for Ni-rich composition. The calculated mixing enthalpy predicts the potential underestimates the mixing enthalpy when the concentration of Ni is increased beyond roughly 30 at. %. We make a conclusion from the fact that the G. Bonny’s model is not full perfect in describing the density and mixing enthalpy of Cu-Ni melts at the Ni-rich composition.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Calculation of Material Properties Using Molecular Dynamics Simulation

2007 ◽  
Author(s):  
Y. H. Park ◽  
J. Tang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Material Properties ◽  
Morse Potential ◽  
Formation Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Method

This paper describes the calculation of material properties of copper (Cu) using the molecular dynamics method. Vacancy formation energy, bulk modulus, surface energy and melting point are calculated using different potentials such as the Morse potential and Embedded Atom Method (EAM). Results obtained from different potentials are discussed and compared with experimental results.

EFFECT OF Cu ATOMIC SEGREGATION ON THE FROZEN STRUCTURES OF Co–Cu BIMETALLIC CLUSTERS

NANO ◽  
2012 ◽  
Vol 07 (06) ◽  
pp. 1250047 ◽  
Author(s):  
YINGJIE ZHANG ◽  
YONGQIANG LI ◽  
XUYANG XIAO ◽  
YUNHUI YAN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Energy State ◽  
Excess Energy ◽  
Dynamics Simulation ◽  
Bimetallic Clusters ◽  
Embedded Atom Method ◽  
Truncated Octahedron ◽  
Embedded Atom ◽  
Atomic Segregation

Atomic segregation in bimetallic clusters can influence the surface constituent and be used to affect the frozen structure. In this study, molecular dynamics simulation with an embedded atom method was used to study the frozen structures of (CoCu)561 clusters with different Co contents. It is found that the clusters can freeze to form icosahedron, truncated octahedron, decahedron or hcp with the change of Co contents. In these geometries, the structure of the lowest energy state is hcp, then in turn decahedron and truncated octahedron. The frozen structures are related to the release of excess energy, while the released excess energy was affected by the amount of segregated Cu atoms. This means that the atomic segregation can be used to tune the structures of bimetallic clusters.

Molecular Dynamics Simulation Study of the Structural Evolution in the Cu-Ni Coalescence Induced by Ni Heterocluster

2011 ◽  
Vol 299-300 ◽  
pp. 395-398
Author(s):  
Guo Jian Li ◽  
Qiang Wang ◽  
Ying Jie Zhang ◽  
Yong Ze Cao ◽  
Ji Cheng He
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Temperature ◽  
Simulation Study ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Different Temperatures

Molecular dynamics with an embedded atom method was used to study the coalescence of heteroclusters at different temperatures. The coalescences between heteroclusters and homoclusters were compared. The results showed that: the coalesced complex of two liquid heteroclusters separated into two small droplets at or above a certain temperature which was much higher than the melting temperature of each cluster. When the temperature was lower than the value, the ordered alignment on the close packed (111) facet was induced by Ni cluster. These phenomena did not occur during the homoclusters coalescence.

Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters

2007 ◽  
Vol 539-543 ◽  
pp. 3546-3550 ◽  
Author(s):  
Sung Hoon Lee ◽  
Sang Soo Han ◽  
Jeung Ku Kang ◽  
Hyuck Mo Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Formation Energy ◽  
Md Simulation ◽  
Icosahedral Phase ◽  
Dynamics Simulation ◽  
Minimum Size ◽  
Embedded Atom Method ◽  
Pt Nanoclusters ◽  
Embedded Atom

The molecular dynamics (MD) simulation employing the embedded atom method (EAM) has been performed to examine the phase stability of Pt nanoclusters, Ptn (n=38, 147, 309 and 561 atoms) with size and temperature. From heating and freezing curves of the nanoclusters, the clusters (Pt147, Pt309 and Pt561) larger than 1 nm in size showed an icosahedral morphology near 460 ~ 660 K during freezing, where the formation energy of the icosahedral phase is 0.051 eV/atom for Pt147, 0.056eV/atom for Pt309 and 0.067 eV/atom for Pt561. We also investigated coalescence between two Pt nanoclusters and observed that the minimum size of the coalescent one is around 1 nm at 673 K.

High-Temperature Behavior of Grain Boundaries from Embedded Atom Method Molecular Dynamics Simulation

1988 ◽  
Vol 141 ◽  
Author(s):  
J. F. Lutsko ◽  
D. Wolf ◽  
S. R. Phillpot
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Grain Boundary ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
The Stability ◽  
Atom Potential

AbstractThe behavior of a metallic grain boundary at high temperatures is studied using an embedded atom potential. A recently developed molecular dynamics code is used which allows the simulation of an isolated grain boundary at temperatures as high as the bulk melting point. The stability of the boundary below the melting point is studied and compared with earlier investigations which have suggested the existence of a “premelting“ transition. It is found that the boundary migrates at high temperature but remains well defined up to the bulk melting point. In contrast to simulations of ideal crystals, it was not possible to superheat the grain boundary due to the nucleation of bulk melting at the boundary.

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