scholarly journals Atomistic simulation of the diffusion behavior in Al-Fe

2021 ◽  
Vol 29 ◽  
pp. 101073
Author(s):  
Junaidi Syarif ◽  
Khaled Badawy ◽  
Hussien A. Hussien
Keyword(s):  
Atomistic Simulation ◽  
Diffusion Behavior

Diffusion Behavior of Humic Acid in Compacted Bentonite: Effect of Ionic Strength, Dry Density and Molecular Weight of Humic Acid

2008 ◽  
Author(s):  
Kazuki Iijima ◽  
Seiichi Kurosawa ◽  
Minoru Tobita ◽  
Satoshi Kibe ◽  
Yuji Ohuchi
Keyword(s):  
Molecular Weight ◽  
Humic Acid ◽  
Ionic Strength ◽  
Dry Density ◽  
Diffusion Behavior ◽  
Compacted Bentonite

Atomistic Simulation Study of Controlled Nanostructure Patterning

2003 ◽  
Vol 775 ◽  
Author(s):  
Byeongchan Lee ◽  
Kyeongjae Cho
Keyword(s):  
Diffusion Barrier ◽  
Atomistic Simulation ◽  
Degrees Of Freedom ◽  
Embedded Atom Method ◽  
Surface Kinetics ◽  
Bulk Properties ◽  
Embedded Atom ◽  
Kinetics Of ◽  
Dissociation Barrier ◽  
Strain Dependent

AbstractWe investigate the surface kinetics of Pt using the extended embedded-atom method, an extension of the embedded-atom method with additional degrees of freedom to include the nonbulk data from lower-coordinated systems as well as the bulk properties. The surface energies of the clean Pt (111) and Pt (100) surfaces are found to be 0.13 eV and 0.147 eV respectively, in excellent agreement with experiment. The Pt on Pt (111) adatom diffusion barrier is found to be 0.38 eV and predicted to be strongly strain-dependent, indicating that, in the compressive domain, adatoms are unstable and the diffusion barrier is lower; the nucleation occurs in the tensile domain. In addition, the dissociation barrier from the dimer configuration is found to be 0.82 eV. Therefore, we expect that atoms, once coalesced, are unlikely to dissociate into single adatoms. This essentially tells that by changing the applied strain, we can control the patterning of nanostructures on the metal surface.

Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

2018 ◽  
Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le
Keyword(s):  
Finite Element Method ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Uniaxial Compression ◽  
Critical Stress ◽  
Atomistic Simulation ◽  
Critical Strain ◽  
Bond Breaking ◽  
Black Phosphorene ◽  
Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

Atomistic Simulation of Properties of Ultra-thin Layer of Liquid Argon Compressed Between Diamond Surfaces

2016 ◽  
Vol 8 (1) ◽  
pp. 01028-1-01028-8 ◽  
Author(s):  
A. V. Khomenko ◽  
◽  
D. V. Boyko ◽  
M. V. Zakharov ◽  
K. P. Khomenko ◽  
...  
Keyword(s):  
Thin Layer ◽  
Atomistic Simulation ◽  
Liquid Argon ◽  
Diamond Surfaces

Atomistic simulation of amorphization during AlN nanoindentation

2021 ◽  
Author(s):  
Xing Luo ◽  
Zhibo Zhang ◽  
Yongnan Xiong ◽  
Yao Shu ◽  
Jiazhen He ◽  
...  
Keyword(s):  
Atomistic Simulation

Sorption and diffusion behavior of actinium(iii) ions in contact with hydroxyapatite as a transporter of medical radionuclides

2020 ◽  
Vol 69 (12) ◽  
pp. 2286-2293
Author(s):  
A. V. Severin ◽  
A. N. Vasiliev ◽  
A. V. Gopin ◽  
K. I. Enikeev
Keyword(s):  
Diffusion Behavior ◽  
And Diffusion ◽  
Medical Radionuclides

scholarly journals A Mechanism of Anti-Oxidation Coating Design Based on Inhibition Effect of Interface Layer on Ions Diffusion within Oxide Scale

Coatings ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 454
Author(s):  
Bo Yu ◽  
Ya Liu ◽  
Lianqi Wei ◽  
Xiaomeng Zhang ◽  
Yingchao Du ◽  
...  
Keyword(s):  
Oxide Scale ◽  
Energy Barrier ◽  
Tetrahedral Site ◽  
Interface Layer ◽  
Diffusion Behavior ◽  
Mullite Phase ◽  
Inhibition Effect ◽  
Coating Design ◽  
Oxidation Effect ◽  
Dynamics Method

In this paper, a mechanism of anti-oxidation coating design based on the inhibition effect of the interface layer on the diffusion of ions within oxide scale was introduced. The Fe2+ ions diffusion behavior in Fe3O4, Cr2FeO4, and FeAl2O4 were studied by molecular dynamics method of Nudged elastic bond. As the result shown, Fe2+ ions tended to diffuse through the vacancy at tetrahedral site in Cr2FeO4 and FeAl2O4, but diffuse through the octahedral vacancy in Fe3O4. When temperature ranged from 1073 to 1325 K, the energy barrier of Fe2+ ions diffusion in Cr2FeO4 was higher than that of FeAl2O4, and both of that were still obvious higher than that in Fe3O4. A new anti-oxidation coating was prepared based on the inhibition of interface layer consisted of FeAl2O4 to protect the carbon steel S235JR at 1200 °C for 2 h. The FeAl2O4 region was formed and observed at the interface between coating and Fe element diffusion area, and the mullite phase was distributed outside of the FeAl2O4 region. Comparing to the bare sample, the prepared coating exhibited an excellent anti-oxidation effect.

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