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.

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.

Computer Simulation of Creation and Motion of Edge Dislocations in Face Centered Crystals

1994 ◽  
Vol 356 ◽  
Author(s):  
N. Tajima ◽  
T. Nozaki ◽  
T. Hirade ◽  
Y. Kogure ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Edge Dislocation ◽  
Embedded Atom ◽  
Small Crystals ◽  
Face Centered ◽  
Edge Dislocations

AbstractComplete and dissociated edge dislocations were created near the center of the surface (101) of aluminum small crystals whose surfaces are (111), (111), (101), (101). (121) and (121). Molecular dynamics with N-body embedded atom potentials were used. Higher stress is needed to create a complete edge dislocation than to create a dissociated dislocation.

Growth Properties of the Si(100) Steps: A Molecular Dynamics Study

1991 ◽  
Vol 237 ◽  
Author(s):  
Christopher Roland ◽  
George H. Gilmer
Keyword(s):  
Molecular Dynamics ◽  
Surface Diffusion ◽  
Binding Sites ◽  
Activation Energies ◽  
Step Edge ◽  
Lower Activation ◽  
Growth Properties ◽  
Molecular Dynamics Methods ◽  
Energy Surfaces

ABSTRACTWe have mapped out the energy surfaces seen by a single silicon adatom over the Si(100) surface and Si(100) steps, using Molecular Dynamics methods. This identifies the most likely binding sites as well as the activation energies for diffusion over the terraces and steps. We find that only the 5e step with no rebonded atoms is a good sink for adatoms - the SA, rebonded Sb and Db steps are weak sinks. Because of a higher density of binding sites and lower activation energies for surface diffusion along die step edge, we expect mat growth at the Sb and Db steps take place much more readily man at the SA step.

Computer Simulation of Diffusion in Dilute Al-Fe Alloys

2009 ◽  
Vol 289-292 ◽  
pp. 733-740 ◽  
Author(s):  
Mikhail Mendelev ◽  
Alexey Rodin ◽  
Boris S. Bokstein
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Satisfactory Agreement ◽  
Formation Energy ◽  
Activation Energies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Dilute Alloys ◽  
Fe Alloys

We present results of the molecular dynamics study of Al selfdiffusion, Al and Fe diffusion in Al-Fe dilute alloys. We found that addition of Fe does not change the vacancy formation energy but considerably slows down Al diffusion. We also found that Al and Fe migration energies, i.e. energies of vacancy exchange with Al and Fe atoms, differ very strongly. Both activation energies for Al and Fe diffusion are in satisfactory agreement with available experimental data.

scholarly journals Цепочки карбинофуллеренов C-=SUB=-20-=/SUB=-

2019 ◽  
Vol 61 (4) ◽  
pp. 793
Author(s):  
А.И. Подливаев ◽  
Л.А. Опенов
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Thermal Stability ◽  
Computer Simulation ◽  
Binding Energies ◽  
Decay Process ◽  
Arrhenius Law ◽  
Carbon Structure ◽  
One Dimensional ◽  
Method Of Molecular Dynamics

AbstractThe results of computer simulation of a new one-dimensional carbon structure representing chains composed of C_20 carbinofullerenes are presented. Their binding energies are determined. Their thermal stability is studied by the method of molecular dynamics. The resistance of chains to stretching is also studied. It is shown that breaking the bond between adjacent carbinofullerene moieties in the chain is a preferred channel for thermal and deformational destruction. The ultimate strains of chains and also the temperature dependence of their lifetime until the time of decay are determined. Using different approaches, the activation energy values and the frequency factors of the decay process in the Arrhenius law are found.

Computer Simulation of Surface Diffusion of Silicon and Carbon Adatoms on SiC(001)

1996 ◽  
Vol 423 ◽  
Author(s):  
Q. A. Bhatti ◽  
G. J. Moran ◽  
C. C. Matthai
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Surface Diffusion ◽  
High Temperatures ◽  
Diffusion Constant ◽  
Temperature Dependent ◽  
Adatom Diffusion ◽  
Diffusion Paths ◽  
Dynamics Simulations

AbstractWe have performed molecular dynamics simulations of adatom diffusion on the SiC(001) surface and found that the barriers for carbon adatoms is less than that for silicon adatoms. The diffusion paths were also found to be temperature dependent and at high temperatures the adatom diffusion constant was found to of the order of 10−5 cm2 s−1.

Molecular Dynamics Simulations of the Impact of Energetic Cu Clusters on Cu and Ni Substrates

1990 ◽  
Vol 206 ◽  
Author(s):  
Horngming Hsieh ◽  
R.S. Averback
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Cluster Size ◽  
Solid Surfaces ◽  
Embedded Atom Method ◽  
Physical Processes ◽  
Embedded Atom ◽  
Cohesive Properties ◽  
Dynamics Simulations ◽  
The Impact

ABSTRACTThe interaction between energetic clusters of atoms and solid surfaces has been investigated by molecular-dynamics computer simulation. In this model, the impact of Cu clusters containing 4, 13 or 92 atoms and energies of 326 eV with Cu or Ni substrates is investigated. Either embedded-atom-method (EAM) potentials or a combination of Moliere and EAM potentials were employed for the calculations. The simulations reveal that different physical processes occur depending on cluster size and energy, and the cohesive properties of the substrate.

Computer Simulation of Creation of Dislocations in Titanium Small Crystals

1993 ◽  
Vol 319 ◽  
Author(s):  
Junji Ida ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Single Crystal ◽  
Basal Plane ◽  
Embedded Atom ◽  
Small Crystals ◽  
Edge Dislocations

AbstractEdge dislocations were created on a basal plane (0001) in a small titanium single crystal whose surfases are (0001), (0001), (1010), (1010), (1210) and (1210) by use of n-body embedded atom potentials and molecular dynamics.

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