Non-equilibrium molecular dynamics simulation of electromigration in aluminum-based metallic interconnects

Şen, Fatih Gürçaǧ
Aydınol, Mehmet Kadri
The effect of alloying elements in aluminum on diffusion behavior was investigated using non-equilibrium molecular dynamics (NEMD) under the effect of electromigration wind force. The electromigration wind force was computed based on a theory using the pseudopotential formalism of the elements, where it depends on the type and distribution of the imperfections in the lattice. It was found that the electromigration force on the impurity depends on the scattering power of the atom, which is related to the chemical valence. Elements like Cu, Li and Na gave low values, but the incorporation of such forces into molecular dynamics simulations underline the importance of the electromigration force distribution on the host aluminum atoms. In this regard, in NEMD formalism, we calculated the atomic jump frequency of aluminum atoms in alloys containing different impurity elements like Cu, Mg, Mn, Na, Sn and Ti. It was found that the electromigration diffusion process slowed down considerably, compared to pure Al, in alloys containing elements having a softer Al-M pair potential, namely Cu, Mn and Sn.
Turkish Journal of Engineering and Environmental Sciences


Erkoç, Şakir; HALICIOGLU, T; TILLER, WA (1992-08-15)
Energy- and structure-related properties of small gold clusters deposited on the GaAs(110) surface were investigated in this work using a molecular dynamics procedure. A recently developed potential energy function based on two- and three-body interactions was employed in calculating energies and forces. These calculations produced some consistent results with experiments. The three-body interactions involving As atoms in particular, were found to play an important role in determining favorable binding site...
Atomistic simulation of self-diffusion in Al and Al alloys under electromigration conditions
Sen, F. G.; Aydınol, Mehmet Kadri (AIP Publishing, 2008-10-01)
The effect of alloying elements on the self-diffusion behavior of Al under electromigration conditions was investigated using nonequilibrium molecular dynamics. The corresponding defect structures were also characterized energetically by Mott-Littleton approach. Pd, Cu, Mn, and Sn were found to be the most effective alloying elements that may retard the electromigration failure by increasing the activation energy for self-diffusion of Al. This increase in the activation energy is believed to be either becau...
Molecular-dynamics investigation of the dynamic properties of Pd and Al metals, and their alloys
Çoruh, Ali; Tomak, Mehmet; Department of Physics (2003)
The dynamic properties of Palladium (Pd) and Aluminum (Al) metals and their alloys are investigated by means of Molecular Dynamics using the Quantum Sutton-Chen force field in five different concentrations. Calculations have been carried out for liquid structures. Although this study is done for liquid structures, basic solid state properties are also investigated to prove the validity of potential parameters. Results are compared with each other and with experimental, theoretical and simulated results. Liq...
Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin
Malcıoğlu, Osman Barış; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano (2011-10-05)
The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Descri...
Molecular-dynamics simulation of radiation damage on copper clusters
Erkoç, Şakir (2000-07-01)
The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Citation Formats
F. G. Şen and M. K. Aydınol, “Non-equilibrium molecular dynamics simulation of electromigration in aluminum-based metallic interconnects,” Turkish Journal of Engineering and Environmental Sciences, pp. 387–394, 2006, Accessed: 00, 2021. [Online]. Available: