Molecular dynamics simulations of grain boundary diffusion in Al using embedded atom method potentials

1995 ◽  
Vol 10 (7) ◽  
pp. 1589-1592 ◽  
Author(s):  
Chun-Li Liu ◽  
S.J. Plimpton
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Boundary Diffusion ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Melting Temperatures ◽  
Embedded Atom ◽  
Pair Potentials ◽  
Dynamics Simulations ◽  
First Time

Molecular dynamics (MD) simulations of diffusion in a Σ5(310) [001] Al tilt grain boundary were performed using for the first time three different potentials based on the embedded atom method (EAM). The EAM potentials that produce more accurate melting temperatures also yield activation energies in better agreement with experimental data. Compared to pair potentials, the EAM potentials also give more accurate results.

Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations

2013 ◽  
Vol 20 (4) ◽  
pp. 555-566 ◽  
Author(s):  
M. A. Karolewski ◽  
R. G. Cavell ◽  
R. A. Gordon ◽  
C. J. Glover ◽  
M. Cheah ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Scaling Parameters ◽  
Order Of Magnitude ◽  
Experimental Errors ◽  
Dynamics Simulations ◽  
X Ray Absorption

The ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ2,C3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe, Ti and Au at 300 K using 28 interatomic potentials of the embedded-atom method type. The MD cumulant predictions were evaluated within a cumulant expansion XAFS fitting model, using global (path-independent) scaling factors. Direct simulations of the corresponding XAFS spectra, χ(R), are also performed using MD configurational data in combination with theFEFFab initiocode. The cumulant scaling parameters compensate for differences between the real and effective scattering path distributions, and for any errors that might exist in the MD predictions and in the experimental data. The fitted value of ΔRis susceptible to experimental errors and inadvertent lattice thermal expansion in the simulation crystallites. The unadjusted predictions of σ2vary in accuracy, but do not show a consistent bias for any metal except Au, for which all potentials overestimate σ2. The unadjustedC3predictions produced by different potentials display only order-of-magnitude consistency. The accuracy of direct simulations of χ(R) for a given metal varies among the different potentials. For each of the metals Cu, Ni, Fe and Ti, one or more of the tested potentials was found to provide a reasonable simulation of χ(R). However, none of the potentials tested for Au was sufficiently accurate for this purpose.

Molecular Dynamics Simulations Based on Plastic Crystal Model with Introducing United Atom Scheme Demonstrated for Zr2Ni Metallic Glass

2012 ◽  
Vol 706-709 ◽  
pp. 1337-1342
Author(s):  
Akira Takeuchi ◽  
Akihisa Inoue
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Simulation Method ◽  
Embedded Atom Method ◽  
Plastic Crystal ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Molecular dynamics (MD) simulations were performed for a Zr2Ni alloy by referring to crystallographic features of a metastable Zr2Ni phase. Simulation method was identical to our previous studies named plastic crystal model (PCM), which includes crystallographic operations for an intermetallic compound in terms of the random rotations of hypothetical clusters around their center of gravity and subsequent annealing at a low temperature. On the basis of MD-PCM, the present study considers an additional refinement named united atom scheme (UAS) on the motions of atoms in the hypothetical clusters. In MD-PCM-UAS, Dreiding potential was assigned for atomic bonds in a cluster whereas Generalized Embedded Atom Method potential for the other atomic pairs. The simulation results by MD-PCM-UAS yield a liquid-like structure. However, annealing did not cause subsequent structural relaxation, which differs from the results by MD-PCM and conventional MD simulations. Further simulations based on MD-PCM-UAS were performed for a nanostructure comprising clusters and glue atoms, leading to the best fit with the experimental data.

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.

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.

scholarly journals Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5351
Author(s):  
Ahmed Tamer AlMotasem ◽  
Matthias Posselt ◽  
Tomas Polcar
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Deformation Behavior ◽  
Large Scale ◽  
Grain Boundary Sliding ◽  
Carbon And Nitrogen ◽  
Embedded Atom ◽  
Boundary Sliding ◽  
Dynamics Simulations

In the present work, modified embedded atom potential and large-scale molecular dynamics’ simulations were used to explore the effect of grain boundary (GB) segregated foreign interstitials on the deformation behavior of nanocrystalline (nc) iron. As a case study, carbon and nitrogen (about 2.5 at.%) were added to (nc) iron. The tensile test results showed that, at the onset of plasticity, grain boundary sliding mediated was dominated, whereas both dislocations and twinning were prevailing deformation mechanisms at high strain. Adding C/N into GBs reduces the free excess volume and consequently increases resistance to GB sliding. In agreement with experiments, the flow stress increased due to the presence of carbon or nitrogen and carbon had the stronger impact. Additionally, the simulation results revealed that GB reduction and suppressing GBs’ dislocation were the primary cause for GB strengthening. Moreover, we also found that the stress required for both intragranular dislocation and twinning nucleation were strongly dependent on the solute type.

Effects of Hydrogen on the Fracture Properties of Σ9 and Σ11 Tilt Boundaries in Nickel

1992 ◽  
Vol 278 ◽  
Author(s):  
J.E. Angelo ◽  
W.W. Gerberich ◽  
N.R. Moody ◽  
S.M. Foiles
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Fracture Stress ◽  
Equilibrium Distribution ◽  
Embedded Atom Method ◽  
Far Field ◽  
Fracture Properties ◽  
Embedded Atom ◽  
Tilt Boundaries ◽  
Dynamics Simulations

AbstractIn this study, the Embedded Atom Method is combined with Monte Carlo and molecular dynamics simulations to study the fracture properties of Σ9 and Σ11 tilt boundaries in nickel. The Monte Carlo simulations are used to simulate the exposure of the bicrystal to a hydrogen environment at 300° C. These simulations establish the equilibrium distribution of hydrogen at the boundaries as a function of far-field concentration. The effect of the hydrogen on the fracture process is then studied with molecular dynamics. It will be shown that the fracture stress of the Σ9 boundary is affected over a wider range of far-field concentrations than the Σ11 boundary, although the Σ11 boundary shows that catastrophic failure occurs when the sample is charged beyond a certain far-field concentration.

scholarly journals Effect of substrate temperature on quality of copper film catalyst substrate: A Molecular Dynamics Study

2017 ◽  
Vol 2 (2) ◽  
pp. 183 ◽  
Author(s):  
Rinaldo Marimpul
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Film Growth ◽  
Copper Film ◽  
Deposition Process ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Copper film growth using thermal evaporation methods was studied using molecular dynamics simulations. The AlSiMgCuFe modified embedded atom method potential was used to describe interaction of Cu-Cu, Si-Si and Cu-Si atoms. Our results showed that the variations of substrate temperature affected crystal structure composition and surface roughness of the produced copper film catalyst substrate. In this study, we observed intermixing phenomenon after deposition process. The increasing of substrate temperature affected the increasing of the total silicon atoms had diffusion into copper film.

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