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.

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.

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.

Mass Transfer at Atomic Scale in MD Simulation of Friction Stir Welding

2016 ◽  
Vol 683 ◽  
pp. 626-631 ◽  
Author(s):  
Ivan Konovalenko ◽  
Igor S. Konovalenko ◽  
Andrey Dmitriev ◽  
Serguey Psakhie ◽  
Evgeny A. Kolubaev
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Friction Stir Welding ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Friction Stir ◽  
Embedded Atom ◽  
Atom Potential

Mass transfer has been studied at atomic scale by molecular dynamics simulation of friction stir welding and vibration-assisted friction stir welding using the modified embedded atom potential. It was shown that increasing the velocity movement and decreasing the angle velocity of the tool reduce the penetration depth of atoms into the opposite crystallite in the connected pair of metals. It was shown also that increasing the amplitude of vibrations applied to the friction stir welding tool results in increasing the interpenetration of atoms belonging to the crystallites joined

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 surface morphology during homoepitaxial growth of Copper

2019 ◽  
Vol 87 (3) ◽  
pp. 31301 ◽  
Author(s):  
Hicham El Azrak ◽  
Abdessamad Hassani ◽  
Abdelhadi Makan ◽  
Fouad Eddiai ◽  
Khalid Sbiaai ◽  
...  
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Surface Roughness ◽  
Surface Morphology ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Homoepitaxial Growth ◽  
Embedded Atom ◽  
Rough Surface Morphology

In this paper, molecular dynamics (MD) simulation of surface morphology during homoepitaxial growth of Copper was investigated. For this purpose, simulations of Cu deposition on the Cu(111) substrate with an incidence energy of 0.06 eV at 300K were performed using the embedded-atom method (EAM). The grown thin film on Cu(111) reveled a rough surface morphology. During deposition, the important fraction of atoms intended for the upper layers undergone a rising rate of about 40% starting from the 2nd period and continued to increase until 65%, while the lower level reached a permanent rate of only 25% by the 4th period. Otherwise, except at the first layer level, the lower layers are incomplete. This void in the lower layers has favored the growth of the upper layers until a rate of 143% and has accelerated their time appearance. Th incidence energy has favored the filling of lower layers by reducing this surface roughness. However, the temperature effect needs more relaxation time to fill the lower layers.

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.

Sign in / Sign up

Export Citation Format

Share Document