Simulation of Surface Diffusion Using Embedded Atom Potentials in FCC Metals

1996 ◽  
Vol 440 ◽  
Author(s):  
Jun-Ichiro Takano ◽  
Masao Doyama ◽  
Yoshiaki Kogure
Keyword(s):  
Molecular Dynamics ◽  
Binding Energy ◽  
Surface Diffusion ◽  
Binding Energies ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Gold Silver ◽  
Copper Adatoms ◽  
Atom Potential ◽  
Dynamics Method

AbstractThe binding energies of gold, silver and copper adatoms and their clusters to each (111) surface have been calculated. The binding energy EN of an N-adatom cluster can be roughly written as EN=3NE1+mE2, where 3E1, is the binding energy of a single adatom to the (111) surface and m is the number of bonds within the cluster and E2 is the binding energy of the bond within the cluster. It was found that E1=0.95eV, E2=0.42–0.49eV for gold, E1=0.62eV, E2=0.38-0.44eV for silver and E1=0.81eV, E2=0.43–0.49eV for copper (by use of a newly determined N-body embedded atom potential). The activation energies of motion of these adatom clusters on each (111) surfaces have been calculated by use of a newly determined N-body embedded atom potential and molecular dynamics method.

Role of point defects in self-diffusion along low-angle twist boundaries in fcc metals: A molecular dynamics study

2018 ◽  
Vol 03 (01n02) ◽  
pp. 1850001 ◽  
Author(s):  
G. M. Poletaev ◽  
I. V. Zorya ◽  
M. D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Point Defects ◽  
Binding Energies ◽  
Fcc Metals ◽  
Self Diffusion ◽  
Thermodynamic Equilibrium Condition ◽  
Dynamics Method ◽  
Twist Boundaries

The interaction of point defects with low-angle (100), (110) and (111) twist boundaries in fcc metals Ni, Cu, Al and role of the point defects in self-diffusion along considered boundaries were studied by the molecular dynamics method. The binding energies of point defects with low-angle twist boundaries were calculated. It was found that the point defects are mainly fixed in the nodes of grain-boundary screw dislocations network. It was shown that the introduced vacancies play an important role in diffusion along twist grain boundaries. The contribution of introduced interstitial atoms to grain-boundary diffusion under thermodynamic equilibrium condition is less by several orders of magnitude in comparison with the contribution of vacancies.

Gettering Mechanism of Cu in Silicon Calculated from First Principles

2005 ◽  
Vol 108-109 ◽  
pp. 115-124 ◽  
Author(s):  
Kazuhito Matsukawa ◽  
Nobusuke Hattori ◽  
Shigeto Maegawa ◽  
Koun Shirai ◽  
Hiroshi Katayama-Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Binding Energy ◽  
Transition Metals ◽  
First Principles ◽  
Negative Charge ◽  
Positive Charge ◽  
Binding Energies ◽  
The Other ◽  
Other Hand ◽  
Dynamics Method

The binding energy between 3d transition metals (TM) such as iron (Fe), nickel (Ni) and copper (Cu), and boron (B) in Si are studied using first-principles molecular dynamics method. The binding energies of between each TM for Fe, Ni, Cu and B are 0.64,0.57,and 0.44eV respectively, and the binding energy of Fe and B is the largest, on the other hand, binding energy of Ni and B is the smallest. This result is well in agreement with the experiment fact that Fe and Cu exist as a positive charge in P+ silicon, so it is easy to combine with the B, which has a negative charge, on the other hand, Ni exists in the state of neutrality electrically in P+ silicon, so it can not combine with B atom.

Computer Simulation of Surface Diffusion of Silver

1993 ◽  
Vol 317 ◽  
Author(s):  
A. Kumagai ◽  
K. Ogawa ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Surface Diffusion ◽  
Activation Energies ◽  
Binding Energies ◽  
Embedded Atom ◽  
Atom Clusters

ABSTRACTThe binding energies to silver (111) surface of a silver ad-atom and its cluster have been calculated. The activation energies of motion of these ad-atom clusters, vacancies and divacancies on silver (111) surface have been calculated by use of n-body embedded atom potentials and molecular dynamics.

Non-Equilibrium Properties of Au-Pd Nanoparticles

2011 ◽  
Vol 172-174 ◽  
pp. 670-675 ◽  
Author(s):  
Ivailo S. Atanasov ◽  
Marc Hou
Keyword(s):  
Molecular Dynamics ◽  
Low Temperatures ◽  
Pd Nanoparticles ◽  
Core Shell ◽  
Embedded Atom ◽  
Cluster Morphology ◽  
Pd Clusters ◽  
Atom Potential ◽  
The Way

We address the question of the evolution of a nanostructured system in a metastable state to equilibrium. To this purpose, we use the case study of the transition of an AucorePdshell nanoalloy cluster containing up to about 600 atoms toward the equilibrium Au segregated configuration. We start from a molecular dynamics approach with an embedded atom potential. The way the transition develops at low temperatures is found to be very sensitive to the cluster morphology and the way energy is exchanged with the environment. The transition of icosahedral inverse core-shell Au-Pd clusters is predicted to nucleate locally at the surface contrary to clusters with other morphologies, and starting at lower temperatures compared to them.

Mass Transfer at Atomic Scale in MD Simulation of Friction Stir Welding

2016 ◽  
Vol 683 ◽  
pp. 626-631 ◽  
Author(s):  
Ivan Konovalenko ◽  
Igor S. Konovalenko ◽  
Andrey Dmitriev ◽  
Serguey Psakhie ◽  
Evgeny A. Kolubaev
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Friction Stir Welding ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Friction Stir ◽  
Embedded Atom ◽  
Atom Potential

Mass transfer has been studied at atomic scale by molecular dynamics simulation of friction stir welding and vibration-assisted friction stir welding using the modified embedded atom potential. It was shown that increasing the velocity movement and decreasing the angle velocity of the tool reduce the penetration depth of atoms into the opposite crystallite in the connected pair of metals. It was shown also that increasing the amplitude of vibrations applied to the friction stir welding tool results in increasing the interpenetration of atoms belonging to the crystallites joined

scholarly journals Molecular Dynamics Study of Interaction of Carbon, Nitrogen, and Oxygen Impurity Atoms with Self-Interstitial Atoms in Nickel, Silver and Aluminum

2021 ◽  
pp. 27-32
Author(s):  
I.V. Zorya ◽  
G.M. Poletaev
Keyword(s):  
Molecular Dynamics ◽  
Impurity Atom ◽  
Interstitial Atom ◽  
Binding Energies ◽  
Oxygen Impurity ◽  
Impurity Atoms ◽  
Nickel Silver ◽  
Interstitial Atoms ◽  
Atom Migration ◽  
Dynamics Method

The interaction of impurity atoms of carbon, nitrogen, and oxygen with self-interstitial atoms in FCC metals like nickel, silver, and aluminum is studied using the molecular dynamics method. It is found that the self-interstitial atom migration in the crystal lattice follows two mechanisms: dumbbell and crowdion. In this case, the first mechanism that includes one interatomic distance displacement and the rotation of the <001> dumbbell is characterized by broken paths of atomic migration. The second mechanism is described by straight paths along the close-packed directions <011> in the crystal. The binding energies between impurity atoms and selfinterstitial atoms in Ni, Ag, and Al are calculated in the paper. It is shown that impurity atoms are effective “traps” for interstitial atoms that migrate relatively quickly in a crystal. During the interaction of an interstitial and an impurity atom, the interstitial atom forms a dumbbell configuration with an axis along the <001> direction, and the impurity atom is located in the nearest octahedral pore. It is found that the mobility of interstitial atoms is significantly reduced due to the presence of impurities in the metal. The introduction of 10 % impurity atoms leads to a severalfold increase in the migration energy of interstitial atoms. At the same time, the contribution of the crowdion mechanism is noticeably reduced while the dumbbell mechanism contribution is increased.

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.

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