Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires

2018 ◽  
Vol 20 (13) ◽  
pp. 8647-8657 ◽  
Author(s):  
Turash Haque Pial ◽  
Tawfiqur Rakib ◽  
Satyajit Mojumder ◽  
Mohammad Motalab ◽  
M. A. Salam Akanda
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Indium Phosphide ◽  
Cleavage Fracture ◽  
Cleavage Plane ◽  
Fracture Plane ◽  
Fracture Mechanisms

Molecular dynamics tensile simulations reveal that the cleavage fracture plane of ZB InP NWs varies with temperature, while the cleavage plane of WZ InP NWs remains fixed at all temperatures.

scholarly journals A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

2021 ◽  
Author(s):  
Marcelo Lopes Pereira Junior ◽  
Wiliam Ferreira da Cunha ◽  
Douglas Soares Galvão ◽  
Luiz Antonio Ribeiro Junior
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Chemical Vapor Deposition ◽  
Amorphous Carbon ◽  
Vapor Deposition ◽  
Chemical Vapor ◽  
Free Standing ◽  
Reactive Molecular Dynamics

Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC).

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

scholarly journals The Role of Hydrogen on the Behavior of Intergranular Cracks in Bicrystalline α-Fe Nanowires

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 294
Author(s):  
Jiaqing Li ◽  
Cheng Lu ◽  
Long Wang ◽  
Linqing Pei ◽  
Ajit Godbole ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nanocrystalline Materials ◽  
Fracture Mechanisms ◽  
Bulk Materials ◽  
Cleavage Process ◽  
Deformation And Fracture ◽  
Dynamics Simulations ◽  
Crack Trapping ◽  
Cleavage Failure

Hydrogen embrittlement (HE) has been extensively studied in bulk materials. However, little is known about the role of H on the plastic deformation and fracture mechanisms of nanoscale materials such as nanowires. In this study, molecular dynamics simulations are employed to study the influence of H segregation on the behavior of intergranular cracks in bicrystalline α-Fe nanowires. The results demonstrate that segregated H atoms have weak embrittling effects on the predicted ductile cracks along the GBs, but favor the cleavage process of intergranular cracks in the theoretically brittle directions. Furthermore, it is revealed that cyclic loading can promote the H accumulation into the GB region ahead of the crack tip and overcome crack trapping, thus inducing a ductile-to-brittle transformation. This information will deepen our understanding on the experimentally-observed H-assisted brittle cleavage failure and have implications for designing new nanocrystalline materials with high resistance to HE.

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