Development of modified embedded-atom model and molecular dynamics simulation of cesium

2021 ◽  
Vol 194 ◽  
pp. 110451
Author(s):  
Weimiao Lv ◽  
Liuming Yan ◽  
Zhaomin Wang ◽  
Dongqing Zhang ◽  
Xuejiao Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Atom Model ◽  
Embedded Atom

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Molecular Dynamics Simulation of the Solidification of Liquid Nickel Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 1053-1056
Author(s):  
Guo Rong Zhong ◽  
Qiu Ming Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Liquid Nickel ◽  
Cooling Rates ◽  
Final Structure ◽  
Embedded Atom ◽  
Nickel Nanowires ◽  
Face Centered

Molecular dynamics simulation of the solidification behavior of liquid nickel nanowires has been carried out based on the embedded atom potential with different cooling rates. The nanowires constructed with a face-centered cubic structure and a one-dimensional (1D) periodical boundary condition along the wire axis direction. It is found that the final structure of Ni nanowires strongly depend on the cooling rates during solidification from liquid. With decreasing cooling rates the final structure of the nanowires varies from amorphous to crystalline via helical multi-shelled structure.

Molecular Dynamics Simulation of Relaxation and Local Structure Change of a Molten Cu135 Cluster during Rapidly Quenching

2011 ◽  
Vol 694 ◽  
pp. 908-913 ◽  
Author(s):  
S.N Xu ◽  
N. He ◽  
L. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Local Structure ◽  
Average Energy ◽  
Dynamics Simulation ◽  
Relaxation Processes ◽  
Quenching Temperature ◽  
Embedded Atom ◽  
Structure Changes ◽  
Β Relaxation

Relaxation and local structure changes of a molten Cu135 cluster have been studied by molecular dynamics simulation using embedded atom method when the cluster is rapidly quenched to 700K, 600K, 500K, 400K, 300K, 200K, and 100K. With decreasing quenching temperature, details of energy evolvement and relaxation are analyzed. The simulation results show that the final structures are molten at 700K, like-icosahedral geometry at 600K-200K, non-crystal at 100K. The average energy of atoms is the lowest at 500K, and in the relaxation has abrupt increase at 25,135 and 42ps separately at 400K, 300K, and 200K. The simulation reveals that the quenching temperature has great affect on the relaxation processes of the Cu135 cluster after β relaxation region.

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

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.

Molecular Dynamics Simulation of Liquid Cu-Ni Alloy Using Embedded Atom Method

2013 ◽  
Vol 643 ◽  
pp. 116-119
Author(s):  
Teng Fang ◽  
Li Wang ◽  
Yu Qi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Mixing Enthalpy ◽  
Embedded Atom Method ◽  
Liquid Density ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Thermodynamics And Dynamics ◽  
Calculated Liquid

Molecular dynamics simulation has been performed to explore the thermodynamics and dynamics properties of liquid Cu-Ni alloy based upon developed embedded atom methods (EAM), namely due to G. Bonny. The calculated liquid density shows that the potential underestimates the measured atomic density for Ni-rich composition. The calculated mixing enthalpy predicts the potential underestimates the mixing enthalpy when the concentration of Ni is increased beyond roughly 30 at. %. We make a conclusion from the fact that the G. Bonny’s model is not full perfect in describing the density and mixing enthalpy of Cu-Ni melts at the Ni-rich composition.

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