Molecular Dynamics Study of Mass Transport Properties of Liquid Cu-Ag Alloys

2016 ◽  
Vol 9 ◽  
pp. 58-72 ◽  
Author(s):  
U. Sarder ◽  
Alexander V. Evteev ◽  
Elena V. Levchenko ◽  
A. Kromik ◽  
I.V. Belova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mass Transport ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Self Diffusion ◽  
Phenomenological Coefficient ◽  
Embedded Atom ◽  
Kinetics Of

In this study, mass transport properties of liquid Cu-Ag alloys are investigated over wide temperature and composition ranges. The calculations are performed within the framework of the Green-Kubo (GK) formalism by using equilibrium molecular dynamics (MD) simulations along with one of the most reliable embedded-atom method potentials for this system developed by [P. Williams et al.: Modell. Simul. Mater. Sci. Eng. vol. 14 (2006), p. 817]. The approach employed allows for evaluation of the components’ self-diffusion coefficients as well as the phenomenological coefficient for mass transport Lcc. The results obtained in this study can be used to predict the kinetics of solidification of real liquid Cu-Ag alloys.

Viscosity of Sn-Cu Solders Investigated by Molecular Dynamics

2011 ◽  
Vol 675-677 ◽  
pp. 1011-1014
Author(s):  
Rui Fang Ding ◽  
Xue Min Pan ◽  
Guang Ling Wei
Keyword(s):  
Molecular Dynamics ◽  
Absolute Temperature ◽  
Embedded Atom Method ◽  
Temperature Zone ◽  
Structure Transition ◽  
Self Diffusion ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Lead Free Solders ◽  
Good Agreement

The self-diffusion coefficient of Cu in Sn-1.5wt.%Cu and Sn-2wt.%Cu lead-free solders was investigated using molecular dynamics simulations based on a modified embedded-atom method from 503 K to 773 K. Then the viscosity of the solders was calculated using the selfdiffusion coefficient values, and the results were in good agreement with the experimental data. Two segments, a low-temperature zone and a high-temperature zone, were found on both η–T and lnη–1/T plots, where η is the viscosity and T is the absolute temperature. Through analysis, we infer that the viscosity mutation was attributed to the remarkable structure transition.

Strengthening Behavior and Tension–Compression Strength–Asymmetry in Nanocrystalline Metal–Ceramic Composites

2012 ◽  
Vol 134 (4) ◽  
Author(s):  
A. M. Dongare ◽  
B. LaMattina ◽  
A. M. Rajendran
Keyword(s):  
Molecular Dynamics ◽  
Volume Fraction ◽  
Md Simulations ◽  
Ceramic Composites ◽  
Embedded Atom Method ◽  
Nanocrystalline Metal ◽  
Rich Region ◽  
Embedded Atom ◽  
Metal Ceramic ◽  
Strength Asymmetry

Metal–ceramic composites are an emerging class of materials for use in the next-generation high technology applications due to their ability to sustain plastic deformation and resist failure in extreme mechanical environments. Large scale molecular dynamics simulations are used to investigate the performance of nanocrystalline metal–matrix composites (MMCs) formed by the reinforcement of the nanocrystalline Al matrix with a random distribution of nanoscale ceramic particles. The interatomic interactions are defined by the newly developed angular-dependent embedded atom method (A-EAM) by combining the embedded atom method (EAM) potential for Al with the Stillinger–Weber (SW) potential for Si in one functional form. The molecular dynamics (MD) simulations are aimed to investigate the strengthening behavior and the tension–compression strength asymmetry of these composites as a function of volume fraction of the reinforcing Si phase. MD simulations suggest that the strength of the nanocomposite increases linearly with an increase in the volume fraction of Si in the Al-rich region, whereas the increase is very sharp in the Si-rich region. The higher strength of the nanocomposite is attributed to the reduced sliding/rotation between the Al/Si and the Si/Si grains as compared to the pure nanocrystalline metal.

Molecular Dynamics Simulation of Molten Alkali Nitrates

2001 ◽  
Vol 56 (5) ◽  
pp. 337-341 ◽  
Author(s):  
G. Vöhringer ◽  
J. Richter
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Short Range ◽  
Spin Echo ◽  
Isotope Effects ◽  
Pair Potential ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Transport Effects

Abstract Molecular dynamics (MD) simulations have been performed for several pure alkali nitrate melts. Special attention was paid to the examination of the interaction potential: macroscopic quantities like pressure were calculated and compared with real values. To improve the results the commonly used potential for alkali nitrates (Coulomb pair potential and Born-type repulsion) has been extended by a short-range-attraction term to meet the real behaviour of the liquid. With these improved potentials, simulations of pure LiNO3, NaNO3, KNO3, and RbNO3 have been performed with special regard to the influence of size and mass of the cations on the transport effects to show analogies to isotope effects. The calculated self diffusion coefficients (SDC) have been compared to results obtained with the NMR spin echo method.

Self Diffusion and Activation Energy of Liquid Palladium

1997 ◽  
Vol 08 (06) ◽  
pp. 1217-1221 ◽  
Author(s):  
J. I. Akhter ◽  
K. Yaldram
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Embedded Atom Method ◽  
Many Body ◽  
Fcc Metals ◽  
Self Diffusion ◽  
Embedded Atom ◽  
The Many ◽  
Body Potential ◽  
Self Diffusion Coefficient

Molecular dynamics studies of the temperature dependence of self diffusion coefficient of palladium has been carried out using the many body potential generated by the Embedded Atom Method of Daw and Baskes. These values as well as the results for activation energy are compared with similar results for other fcc metals.

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.

Parallel Molecular Dynamics With the Embedded Atom Method

1992 ◽  
Vol 291 ◽  
Author(s):  
Steven J. Plimpton ◽  
Bruce A. Hendrickson
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Parallel Computers ◽  
Embedded Atom Method ◽  
Geometric Information ◽  
Parallel Methods ◽  
Embedded Atom ◽  
Multiple Data ◽  
Parallel Molecular Dynamics ◽  
Force Decomposition

ABSTRACTParallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atom-decomposition) is simple and suitable for small numbers of atoms. The second method (force-decomposition) is new and is particularly appropriate for the EAM because all the computations are between pairs of atoms. Both methods have the advantage of not requiring any geometric information about the physical domain being simulated. We present timing results for the two parallel methods on a benchmark EAM problem and briefly indicate how the methods can be used in other kinds of materials MD simulations.

Computational Study of the Transport Properties of Molten CaO-SiO2-P2O5-FeO System

2018 ◽  
Vol 37 (2) ◽  
pp. 141-147
Author(s):  
Jiang Diao ◽  
Quan Zhang ◽  
Yong Qiao ◽  
Lu Jiang ◽  
Bing Xie
Keyword(s):  
Transport Properties ◽  
Diffusion Coefficients ◽  
Computational Study ◽  
Md Simulations ◽  
Self Diffusion ◽  
Ca Ions ◽  
Ft Ir ◽  
Ir Analysis ◽  
The Relationship ◽  
Good Agreement

AbstractMD simulations have been accomplished to study the transport properties of molten CaO-SiO2-P2O5-FeO system. The self-diffusion coefficients of Ca, Si, P, Fe and O ions increase with increasing slag basicity and FeO content, while decrease with increasing P2O5 content. The diffusivities of these ions in the quaternary melts follow the sequence of Ca>Fe>O>P>Si. The calculated viscosities are in good agreement with the experimental ones. It is obvious that increasing the amount of network formers (e. g., Si and P ions) leads to larger viscosity and degree of slag polymerization, while adding network modifiers (e. g., Fe and Ca ions) causes viscosity and slag polymerization to decrease. Except for the calculation, the FT-IR analysis also confirmed the relationship between structural properties of the slag and composition. The viscosity of the slag increases linearly with increasing the parameter of Q(Si+P).

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.

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