Erratum: Size effect in molecular dynamics simulation of nucleation process during solidification of pure metals: investigating modified embedded atom method interatomic potentials (2019 Modelling Simul. Mater. Sci. Eng. 27 085015)

2019 ◽  
Vol 28 (1) ◽  
pp. 019601
Author(s):  
Avik Mahata ◽  
Mohsen Asle Zaeem
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Size Effect ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Nucleation Process ◽  
Embedded Atom ◽  
Pure Metals ◽  
Modified Embedded Atom Method

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.

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.

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 OF THE SIZE EFFECT ON THE ELASTIC PROPERTIES OF THE B2-NiAl NANOFILM

2015 ◽  
Vol 22 (03) ◽  
pp. 1550042
Author(s):  
XIYUAN YANG ◽  
YURONG WU ◽  
FUSHENG LIU
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Size Effect ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Critical Thickness ◽  
Bulk Material ◽  
Dynamics Simulation ◽  
Strengthening Effect ◽  
Embedded Atom

In the paper, molecular dynamics simulation with the modified analytical embedded atom method (MAEAM) is applied to study the size effect on the elastic properties of the B 2- NiAl nanofilm. The simulation results indicate that there is a critical thickness, which is about 5.38 nm, to distinguish the size dependence of the elastic properties of the nanofilm. On the one hand, these properties, such as the averaged cohesive energy and the bulk modulus, change evidently as the size is smaller than the critical thickness and the change tendency is tightly controlled by the surface atom composition. On the other hand, as the nanofilm size exceeds the critical one, the calculated values of the elastic properties are almost independent of the film thickness. Relatively, the bulk modulus magnitude of the nanofilm is apparently larger than that of the corresponding bulk material. Finally, the inherent mechanisms of the size impacting on the elastic properties of the B 2- NiAl nanofilm have been discussed in more detail. The strengthening effect of the bulk modulus results from the smaller multilayer relaxation of the interlayer distance as compared to those of the bulk materials.

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.

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