Molecular-Dynamics Study of the Morphological Evolution of a Metallic Cluster Deposited on a Surface

2006 ◽  
Vol 924 ◽  
Author(s):  
Kazuhito Shintani ◽  
K. Terajima ◽  
Y. Kometani
Keyword(s):  
Molecular Dynamics ◽  
Morphological Evolution ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Many Body ◽  
Total Period ◽  
Cu Substrate ◽  
Moment Approximation ◽  
The Many ◽  
Body Potential

ABSTRACTThe morphological evolution of a Co cluster deposited on a Cu substrate is investigated by means of molecular-dynamics simulation. The many-body potential based on the second moment approximation of a tight-binding Hamiltonian (TB-SMA) is employed to calculate the interactions between Co and Cu atoms. The results show that the effect of the substrate anisotropy appears in the morphology of a deposited cluster. It is also revealed that the total period of the structural change of such a cluster can be divided into the three stages, viz., (I)change to an epitaxial structure, (II)overspread of diffusing Cu atoms on the cluster, and (III)solid dissolution of Co atoms into the Cu substrate.

Effect of Size on the Mechanical Properties of Rh-20at%Pd Nanowire

2011 ◽  
Vol 403-408 ◽  
pp. 1173-1177
Author(s):  
Jamal Davoodi ◽  
Mohammad Javad Moradi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Constant Pressure ◽  
Young Modulus ◽  
Dynamics Simulation ◽  
Many Body ◽  
Temperature Constant ◽  
Body Potential

The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectivly. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

Molecular Dynamics Simulation of Thermal Conductivity of Aluminum

2013 ◽  
Vol 336 ◽  
pp. 47-55
Author(s):  
Jamal Davoodi ◽  
Samaneh Khoshkhatti
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Equations Of Motion ◽  
Fixed Number ◽  
Dynamics Simulation ◽  
Many Body ◽  
Macro Scale ◽  
Body Potential ◽  
Increasing Temperature

In this research, the thermal conductivity of aluminum (Al) in macro scale was investigated by the molecular dynamics simulation technique. We used FORTRAN programming in the simulations and used a fixed number of atoms, N, confined to a fixed pressure, P, and maintained at a constant preset temperature, T, i.e. the NPT ensemble. The Sutton-Chen many-body potential was used to calculate energy and force. The temperature and pressure of the system were controlled by Nosé-Hoover thermostat and Berendsen barostat respectively. We could solve the equations of motion using the Velocity Verlet algorithm. We calculated the thermal conductivity of Al in the macro scale using the Green-Kubo method. Moreover, we have studied the effect of increasing temperature on the value of the thermal conductivity of Al. The obtained results showed that the computed thermal conductivities are in good agreement with experimental data.

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.

Effect of Potential Function on Molecular Dynamics Simulation of Copper Processing

2009 ◽  
Vol 407-408 ◽  
pp. 368-371 ◽  
Author(s):  
Jia Chun Wang ◽  
Ji Min Zhang ◽  
Na Li ◽  
Yun Peng Kou
Keyword(s):  
Molecular Dynamics ◽  
Potential Function ◽  
Morse Potential ◽  
Cutting Parameters ◽  
Cutting Process ◽  
Dynamics Simulation ◽  
Many Body ◽  
Actual Material ◽  
The Many ◽  
Eam Potential

In nanometric cutting process, the actual material removal can take place at atomic level, which makes it difficult or impossible to observe the machining phenomena and measure the cutting parameters in experiments. However, it is crucial to investigate the cutting process in nanoscale. In this study, the molecular dynamics (MD) method is employed to model and simulate the process of cutting monocrystalline copper. The two-body Morse potential and the many-body EAM potential are used for the atoms interaction in the workpiece to study the effect of different potential function on the simulation results. It is found that there are no obvious differences in the chip formation between Morse and EAM potential, but the Morse potential results in higher potential energy and more chips generated in the cutting process.

Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
Author(s):  
Seyed Mahboobi ◽  
Ali Meghdari ◽  
Nader Jalili ◽  
Farshid Amiri
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Many Body ◽  
Particle Deformation ◽  
Stepped Surfaces ◽  
Pure Transition ◽  
Materials Used ◽  
Dynamics Simulations ◽  
Body Potential

AbstractMolecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on the particle behavior as well as changes in the pushing forces. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines which guarantee better success in the manipulation process.

Deformation and Fracture of Metallic Nanowires

2016 ◽  
Vol 258 ◽  
pp. 277-280 ◽  
Author(s):  
Mohamed Mahmud Aish ◽  
Mikhail D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Three Dimensional ◽  
Dynamics Simulation ◽  
Metallic Nanowires ◽  
Many Body ◽  
Binding Model ◽  
Deformation And Fracture ◽  
Dynamics Simulations

A many-body interatomic potential for metallic nanowires within the second-moment approximation of the tight-binding model (the Cleri-Rosato potential) was employed to carry out three dimensional molecular dynamics simulations. Molecular dynamics simulation results for metallic nanowires at various temperature are presented. The stress–time and stress length curves for nanowires are simulated. The breaking and yield stress of nanowires are dependent on the Volume and temperature. The necking, Plastic deformation, slipping domain, twins, clusters, microspores and break-up phenomena of nanowire are demonstrated. Stress decreases with increasing nanowire volume and temperature. The final breaking position occurs at the central part of the nanowire when it is short, as the nanowire length increases the breaking position gradually shifts to the ends.

scholarly journals Molecular dynamics simulation study of the diamond D5 substructures

2012 ◽  
Vol 10 (4) ◽  
pp. 1028-1033 ◽  
Author(s):  
Anahita Kyani ◽  
Mircea Diudea
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Type Ii ◽  
Many Body ◽  
Higher Temperature ◽  
Body Potential

AbstractDiamond D5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D5, in crystallographic terms: the mtn structure, known in clathrates of type II, several substructures can be defined. In the present work, the structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net was investigated using molecular dynamics simulation. Calculations were performed using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable while at higher temperature, the pentagonal ones are relatively more resistant against heat treatment.

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