scholarly journals Molecular dynamics simulation of the effects of temperature on the microscopic deformation of single crystal magnesium containing a void and a crack

2021 ◽  
Vol 1980 (1) ◽  
pp. 012020
Author(s):  
Zhijun Chen ◽  
Junping Yao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Dynamics Simulation ◽  
Effects Of Temperature ◽  
Microscopic Deformation

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 for Temperature and Graphite-Like Structure Effects on Amorphous Carbon Graphitization

2019 ◽  
Vol 956 ◽  
pp. 78-86
Author(s):  
Jia Wang ◽  
Cheng Lin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Carbon ◽  
Initial Density ◽  
Annealing Treatment ◽  
Rapid Quenching ◽  
Dynamics Simulation ◽  
Graphitization Degree ◽  
Effects Of Temperature ◽  
Quenching Method

The effects of temperature and graphite-like structure additive on the graphitization process of amorphous carbon were investigated through molecular dynamics simulation. The molecular models of amorphous carbon and graphite-like structure-amorphous carbon were constructed with the initial density of 1.62 g/cm3 and carbon atoms number of 4096 by rapid quenching method. After annealing treatment at 3200 K, 3600 K and 4000 K respectively, the evolution rules of sp2 C atoms and the instantaneous conformations of the graphite-like structure-amorphous carbon system were analyzed to investigate the effects of temperature and graphite-like structure on the graphitization process. It could be found that increasing graphitization temperature properly could improve graphitization degree of amorphous carbon. Addition of graphite-like structure could promote recrystallization of the irregular carbon atoms in amorphous carbon materials, thus accelerating graphitization process and promoting graphitization of the system.

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