The fracture behaviors of monolayer phosphorene with grain boundaries under tension: a molecular dynamics study

2016 ◽  
Vol 18 (30) ◽  
pp. 20562-20570 ◽  
Author(s):  
Yangyang Guo ◽  
Chong Qiao ◽  
Aihua Wang ◽  
Jinping Zhang ◽  
Songyou Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Fracture Behaviors ◽  
Dynamics Simulations

The fracture behaviors of monolayer phosphorene with and without a grain boundary have been explored by molecular dynamics simulations.

Grain Boundary Roughening Transition

2004 ◽  
Vol 467-470 ◽  
pp. 825-834 ◽  
Author(s):  
Duk Yong Yoon ◽  
Young Kyu Cho ◽  
Hyun Min Jang
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Analysis ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
High Temperatures ◽  
Flat Surfaces ◽  
Roughening Transition ◽  
Entropy Effect ◽  
Dynamics Simulations

Flat surfaces and grain boundaries lying on low crystal planes are singular corresponding to the cusps in the polar (Wulff) plots of their energy against their orientation. The theoretical analysis of the entropy effect at high temperatures shows that these interfaces undergo roughening transitions. The molecular dynamics simulations also show disordering to liquid-like structures at high temperatures that can be interpreted as the roughening transition. Experimentally, singular flat surfaces and grain boundaries become curved at high temperatures or with additives, indicating their roughening transition. The grain boundaries in polycrystals are often faceted with hill-and-valley shapes and their defaceting at high temperatures also show their roughening transition.

scholarly journals Molecular dynamics simulations of nanoindentation and scratch in Cu grain boundaries

2017 ◽  
Vol 8 ◽  
pp. 2283-2295 ◽  
Author(s):  
Shih-Wei Liang ◽  
Ren-Zheng Qiu ◽  
Te-Hua Fang
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Md Simulations ◽  
Barrier Effect ◽  
Cu Films ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Main Factor

The dynamic nanomechanical characteristics of Cu films with different grain boundaries under nanoindentation and scratch conditions were studied by molecular dynamics (MD) simulations. The type of grain boundary is the main factor in the control of the substrate atoms with respect to the size of dislocations since the existence of the grain boundary itself restricts the movement associated with dislocations. In this work, we analyzed the transverse and vertical grain boundaries for different angles. From the simulation results, it was found that the sample with a transverse grain boundary angle of 20° had a higher barrier effect on the slip band as compared to samples with other angles. Moreover, the nanoindentation results (i.e., indentation on the upper area) of the vertical grain boundary showed that the force was translated along the grain boundary, thereby producing intergranular fractures.

Anomalous diffusion of water molecules at grain boundaries in ice Ih

2018 ◽  
Vol 20 (20) ◽  
pp. 13944-13951 ◽  
Author(s):  
Pedro Augusto Franco Pinheiro Moreira ◽  
Roberto Gomes de Aguiar Veiga ◽  
Ingrid de Almeida Ribeiro ◽  
Rodrigo Freitas ◽  
Julian Helfferich ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Anomalous Diffusion ◽  
First Principles ◽  
Water Molecules ◽  
Diffusive Behavior ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations show that diffusion of water molecules at pre-melted grain boundaries in ice is glassy-like, showing sub-diffusive behavior.

scholarly journals Grain Boundary Motion under Dynamic Loading: Mechanism and Large-Scale Molecular Dynamics Simulations

2013 ◽  
Vol 1 (4) ◽  
pp. 220-227 ◽  
Author(s):  
Christian Brandl ◽  
Timothy C. Germann ◽  
Alejandro G. Perez-Bergquist ◽  
Ellen K. Cerreta
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Dynamic Loading ◽  
Large Scale ◽  
Boundary Motion ◽  
Dynamics Simulations ◽  
Grain Boundary Motion
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