Self-diffusion in the intermetallic compounds NiAl and Ni3Al: An embedded atom method study

2007 ◽  
Vol 396 (1-2) ◽  
pp. 138-144 ◽  
Author(s):  
Song Yu ◽  
Chong-Yu Wang ◽  
Tao Yu ◽  
Jun Cai
Keyword(s):  
Intermetallic Compounds ◽  
Embedded Atom Method ◽  
Self Diffusion ◽  
Embedded Atom

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.

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.

Surface energy and surface self-diffusion of Al calculated by embedded atom method

2013 ◽  
Vol 422 ◽  
pp. 51-55 ◽  
Author(s):  
Ran Li ◽  
Yihua Zhong ◽  
Chao Huang ◽  
Xiaoma Tao ◽  
Yifang Ouyang
Keyword(s):  
Surface Energy ◽  
Embedded Atom Method ◽  
Self Diffusion ◽  
Embedded Atom

Vacancy diffusion along twist grain boundaries in copper

1991 ◽  
Vol 6 (1) ◽  
pp. 1-4 ◽  
Author(s):  
Miki Nomura ◽  
Sing-Yun Lee ◽  
James B. Adams
Keyword(s):  
Grain Boundaries ◽  
Activation Energies ◽  
Vacancy Formation ◽  
Embedded Atom Method ◽  
Vacancy Diffusion ◽  
High Angle ◽  
Self Diffusion ◽  
Embedded Atom ◽  
And Migration ◽  
Formation Energies

Vacancy diffusion along two different high-angle twist grain boundaries (Σ5 and Σ13) was studied using the Embedded Atom Method (EAM). Vacancy formation energies in all the possible sites were calculated and found to be directly related to the degree of coincidence with the neighboring crystal planes. Optimal migration paths and migration energies were determined and found to be very low. The activation energies for self-diffusion at the boundaries were found to be less than half of the bulk value.

Atomistic Simulation of the Self-Diffusion in Very Thin Cu (001) Film by Using MAEAM

2014 ◽  
Vol 1015 ◽  
pp. 37-41
Author(s):  
Yan Ni Wen ◽  
Xiao Bin Fang ◽  
Xiao Fei Jia
Keyword(s):  
Thin Film ◽  
Atomistic Simulation ◽  
Md Simulation ◽  
Atomic Layer ◽  
The Self ◽  
Vacancy Formation ◽  
Embedded Atom Method ◽  
Self Diffusion ◽  
Embedded Atom ◽  
And Diffusion

The self-diffusion in very thin Cu (001) film that formed by 2~11 atomic layers have been studied by using modified analytic embedded atom method (MAEAM) and a molecular dynamic (MD) simulation. The vacancy formation is the most easily in of Cu (001) thin film formed by any layers. The vacancy formation energy 0.5054eV in of the Cu (001) thin film formed by layers is the highest in all the values in the ones that formed by layers. The vacancy in and 3 is easily migrated to layer, and the vacancy in is easily migrated in intra-layer, and the vacancy in is easily migrated to when the corresponding atomic layer is existed. The vacancy formation and diffusion will not be affected by the atomic layer when the Cu (001) thin film is formed by more than ten layers ().

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.

Self-diffusion and impurity diffusion of fee metals using the five-frequency model and the Embedded Atom Method

1989 ◽  
Vol 4 (1) ◽  
pp. 102-112 ◽  
Author(s):  
J. B. Adams ◽  
S. M. Foiles ◽  
W. G. Wolfer
Keyword(s):  
Experimental Data ◽  
Transition Metals ◽  
Activation Energies ◽  
Embedded Atom Method ◽  
Vacancy Mechanism ◽  
Frequency Model ◽  
Self Diffusion ◽  
Embedded Atom ◽  
Diffusion Rates ◽  
Jump Frequencies

The activation energies for self-diffusion of transition metals (Au, Ag, Cu, Ni, Pd, Pt) have been calculated with the Embedded Atom Method (EAM); the results agree well with available experimental data for both mono-vacancy and di-vacancy mechanisms. The EAM was also used to calculate activation energies for vacancy migration near dilute impurities. These energies determine the atomic jump frequencies of the classic “five-frequency formula,” which yields the diffusion rates of impurities by a mono-vacancy mechanism. These calculations were found to agree fairly well with experiment and with Neumann and Hirschwald's “Tm” model.

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