Molecular-dynamics model for electron transfer at the electrode-electrolyte interface

1988 ◽  
Vol 38 (16) ◽  
pp. 11704-11710 ◽  
Author(s):  
J. W. Halley ◽  
Joseph Hautman
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Dynamics Model ◽  
Electrolyte Interface

Molecular Dynamics Modeling the Nano-Identation of Titanium

2021 ◽  
Author(s):  
Peiqiang Yang ◽  
Xueping Zhang ◽  
Zhenqiang Yao ◽  
Rajiv Shivpuri
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Titanium Alloys ◽  
Large Scale ◽  
Mechanical Response ◽  
Pure Titanium ◽  
Dynamics Modeling ◽  
Dynamics Model ◽  
Nano Indentation ◽  
Molecular Dynamics Modeling

Abstract Titanium alloys’ excellent mechanical and physical properties make it the most popular material widely used in aerospace, medical, nuclear and other significant industries. The study of titanium alloys mainly focused on the macroscopic mechanical mechanism. However, very few researches addressed the nanostructure of titanium alloys and its mechanical response in Nano-machining due to the difficulty to perform and characterize nano-machining experiment. Compared with nano-machining, nano-indentation is easier to characterize the microscopic plasticity of titanium alloys. This research presents a nano-indentation molecular dynamics model in titanium to address its microstructure alteration, plastic deformation and other mechanical response at the atomistic scale. Based on the molecular dynamics model, a complete nano-indentation cycle, including the loading and unloading stages, is performed by applying Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The plastic deformation mechanism of nano-indentation of titanium with a rigid diamond ball tip was studied under different indentation velocities. At the same time, the influence of different environment temperatures on the nano-plastic deformation of titanium is analyzed under the condition of constant indentation velocity. The simulation results show that the Young’s modulus of pure titanium calculated based on nano-indentation is about 110GPa, which is very close to the experimental results. The results also show that the mechanical behavior of titanium can be divided into three stages: elastic stage, yield stage and plastic stage during the nano-indentation process. In addition, indentation speed has influence on phase transitions and nucleation of dislocations in the range of 0.1–1.0 Å/ps.

Molecular-dynamics model of energetic fluorocarbon-ion bombardment on SiO2 I. Basic model and CF2+-ion etch characterization

2005 ◽  
Vol 97 (9) ◽  
pp. 093302 ◽  
Author(s):  
V. V. Smirnov ◽  
A. V. Stengach ◽  
K. G. Gaynullin ◽  
V. A. Pavlovsky ◽  
S. Rauf ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Bombardment ◽  
Dynamics Model ◽  
Basic Model

scholarly journals Исследование формирования избыточного свободного объема в тройных стыках границ зерен при кристаллизации на примере никеля

2018 ◽  
Vol 60 (5) ◽  
pp. 846
Author(s):  
Г.М. Полетаев ◽  
Д.В. Новоселова ◽  
И.В. Зоря ◽  
М.Д. Старостенков
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Free Volume ◽  
Triple Junctions ◽  
Phase Volume ◽  
Extended State ◽  
Dynamics Model ◽  
Excess Free Volume ◽  
High Fraction

AbstractThe formation of an excess free volume in triple junctions during crystallization has been studied by the molecular dynamics model using nickel as an example. It is shown that an excess free volume that forms during nickel crystallization in triple junctions predominantly forms as a result of the fixation of the liquid phase volume when contacting three crystallization fronts that contains, after crystallization, a high fraction of the free volume. In some cases, as the free volume is concentrated in triple junctions, a comparatively small crystalline subgrain (from one to several nanometers in diameter) forms, and the subgrain has the orientation different from those of contacting grains and exists in the extended state.

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