Macromolecular structural response of Wender coal under tensile stress via molecular dynamics

Fuel ◽  
2020 ◽  
Vol 265 ◽  
pp. 116938 ◽  
Author(s):  
Yanhui Yang ◽  
Jienan Pan ◽  
Kai Wang ◽  
Quanlin Hou
Keyword(s):  
Molecular Dynamics ◽  
Tensile Stress ◽  
Structural Response

Failure of the Asphalt–Aggregate Interface under Tensile Stress: Insight from Molecular Dynamics

2021 ◽  
Vol 33 (3) ◽  
pp. 04021008
Author(s):  
Zhao Du ◽  
Xingyi Zhu ◽  
Feng Li ◽  
Siqi Zhou ◽  
Ziwei Dai
Keyword(s):  
Molecular Dynamics ◽  
Tensile Stress

Structural Response of Metal Crystallite with BCC Lattice on Atomic Level under Nanoindentation

2013 ◽  
Vol 592-593 ◽  
pp. 55-58 ◽  
Author(s):  
Dmitrij Sergeevich Kryzhevich ◽  
Aleksandr Vyacheslavovich Korhuganov ◽  
Konstantin Petrovich Zolnikov ◽  
Sergei Grigorievich Psakhye
Keyword(s):  
Molecular Dynamics ◽  
Structural Response ◽  
Data Interpretation ◽  
High Accuracy ◽  
Atomic Level ◽  
Structural Defects ◽  
Embedded Atom Method ◽  
Free Surfaces ◽  
Embedded Atom ◽  
Bcc Lattice

Molecular dynamics investigation of metal crystallite with bcc lattice under nanoindentation was carried out. Potentials of interatomic interactions were calculated on the base of the approximation of the embedded atom method. The potentials chosen make it possible to describe with a high accuracy the elastic and surface properties of the simulated metal and energy parameters of defects, which is important for solution of the task posed in the work. For clarity and simpler indentation data interpretation, an extended cylindrical indenter was used in the investigation and loading was realized by its lateral surface. The simulated crystallite had a parallelepiped shape. The loaded plane of crystallite was modeled as a free surface while the positions of atoms in the opposite plane of crystallite were fixed along the indentation direction. Other planes of crystallite were simulated as free surfaces. The indenter velocity varied from 5 to 25 m/s in different calculations. The loading of the model crystallite was realized at 300 K. Influence of interfaces (free surfaces and grain boundaries) on peculiarities of plastic deformation nucleation and interactions of generated structural defects with interfaces in simulated crystallite under nanoindentation were investigated.

Surface Concentration of Defects on a Constrained System: a Molecular Dynamics Approach

1986 ◽  
Vol 82 ◽  
Author(s):  
Vittorio Rosato ◽  
Michel Guillope
Keyword(s):  
Molecular Dynamics ◽  
Structural Response ◽  
Surface Concentration ◽  
Constrained System ◽  
Fixed Temperature ◽  
System A ◽  
Surface Disorder ◽  
Coefficient Increase ◽  
The One ◽  
And Diffusion

ABSTRACTWe have performed a systematic study to evaluate the structural response of a {110} fcc surface to an externally imposed elastic deformation, by Molecular Dynamics at a fixed temperature T=0.48T and T=0.68T (T melting point). For high contractions along the dense axis [110], surface concentration of defects (SCD) and diffusion coefficient increase with respect to the equilibrium values. The resulting surface disorder is similar to the one found, at equilibrium, at higher temperatures.

Simulations of an Interface Crack Nucleation During Nanoindentaion : Molecular Dynamics and Finite Element Coupling Approach

2008 ◽  
Vol 1086 ◽  
Author(s):  
Shotaro Hara ◽  
Satoshi Izumi ◽  
Shinsuke Sakai ◽  
Yoshiyuki Eguchi ◽  
Tomio Iwasaki
Keyword(s):  
Molecular Dynamics ◽  
Finite Element ◽  
Tensile Stress ◽  
Crack Nucleation ◽  
Interfacial Crack ◽  
Contact Radius ◽  
Sio2 Substrate ◽  
Cu Film ◽  
Coupling Approach ◽  
Defect Behavior

AbstractWe carried out the nanoindentation simulations for the Ru (superlayer) / Cu (film) / SiO2 (substrate) system using the finite temperature MD-FEM coupling method. The calculations are performed for the different adhesion energies of Cu/SiO2 ranging from 0.2 to 0.6 J/m2. During loading, it was found that the interfacial crack nucleation occurs at three to four times the contact radius, driven by the tensile stress acted on the Cu/SiO2 interface. We also show that the asymmetric defect behavior have a great effect on giving birth to the crack nucleation. The observation of our simulation indicates that the mechanism of the crack nucleation strongly depends on the interfacial bonding energy.

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