Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries

2018 ◽  
Vol 20 (1) ◽  
pp. 520-534 ◽  
Author(s):  
X. W. Zhou ◽  
R. Dingreville ◽  
R. A. Karnesky
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Hydrogen Isotope ◽  
Arrhenius Plot ◽  
Irradiation Effects ◽  
Diffusion Paths ◽  
Nickel Crystals

Molecular dynamics construction of the Arrhenius plot accounts for all possible diffusion paths in defective materials.

Molecular dynamics study on the diffusion behavior of Li in the grain boundaries of α-Fe

2016 ◽  
Vol 109-111 ◽  
pp. 678-683 ◽  
Author(s):  
Xingang Yu ◽  
Chengrui Liu ◽  
Tiansi Han ◽  
Xianglai Gan
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Diffusion Behavior

Molecular dynamics simulation study of interaction mechanism between grain boundaries and subgrain boundaries in nano-cutting

2021 ◽  
Vol 67 ◽  
pp. 418-426
Author(s):  
Pengyue Zhao ◽  
Jianwei Wu ◽  
Hongfei Chen ◽  
Huan Liu ◽  
Duo Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundaries ◽  
Simulation Study ◽  
Interaction Mechanism ◽  
Dynamics Simulation

Structural and Mechanical Properties of Nanophase Ni: A Molecular-Dynamics Study of the Influence of Grain-Boundary Structure on Elastic and Plastic Behavior

1997 ◽  
Vol 492 ◽  
Author(s):  
H. Van Swygenhoven ◽  
M. Spaczér ◽  
A. Caro
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Diffusion Mechanism ◽  
Distribution Functions ◽  
Boundary Structure ◽  
Plastic Behavior ◽  
Self Diffusion ◽  
Common Neighbour ◽  
Grain Boundary Structure

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.

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.

Carbon diffusion paths and segregation at high-angle tilt grain boundaries inα-Fe studied by using a kinetic activation-relation technique

2018 ◽  
Vol 97 (5) ◽  
Author(s):  
Oscar A. Restrepo ◽  
Normand Mousseau ◽  
Mickaël Trochet ◽  
Fedwa El-Mellouhi ◽  
Othmane Bouhali ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Carbon Diffusion ◽  
High Angle ◽  
Diffusion Paths

Molecular Dynamics Simulation Based Cohesive Zone Representation of Intergranular Fracture Processes in Bicrystalline Graphene

2020 ◽  
Author(s):  
MD Imrul Reza Shishir ◽  
Alireza Tabarraei
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Dynamics Simulation ◽  
Zone Model ◽  
Zone Method ◽  
Simulation Based ◽  
Dynamics Simulations ◽  
Fracture Processes

Abstract The fracture properties of various grain boundaries in graphene are investigated using the cohesive zone method (CZM). Molecular dynamics simulations are conducted using REBO2+S potential in order to develop a cohesive zone model for graphene grain boundaries using a double cantilever bicrystalline graphene sheet. The cohesive zone model is used to investigate the traction–separation law to understand the separation-work and strength of grain boundaries.

Molecular Dynamics Analysis of the Acceleration of Intergranular Cracking of Ni-Base Superalloy Caused by Accumulation of Vacancies and Dislocations Around Grain Boundaries

2020 ◽  
Author(s):  
Ryo Kikuchi ◽  
Shujiro Suzuki ◽  
Ken Suzuki
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Fatigue Loading ◽  
Transgranular Fracture ◽  
Dynamics Analysis ◽  
Intergranular Cracking ◽  
Creep Fatigue ◽  
Schmid Factor

Abstract Ni-based superalloys with excellent high temperature strength have been used in advanced thermal power plants. It was found that grain boundary cracking is caused in the alloy under creep-fatigue loading due to the degradation of the crystallinity of grain boundaries and the grain boundary cracking degrades the lifetime of the alloy drastically. In order to clarify the mechanism of intergranular cracking, in this research, static and dynamic strains were applied to a bicrystal structure of the alloy perpendicularly to the grain boundary using molecular dynamics analysis. In addition, the effect of the accumulation of vacancies in the area with high-density of dislocations on the strength of the bicrystal structure was analysed. It was found that the fracture mode of the bicrystal structure changed from ductile transgranular fracture to brittle intergranular one as strong functions of the combination of Schmid factor of the two grains and the density of defects around the grain boundary. The local heavy plastic deformation occurred around the grain boundary with large difference in Schmid factor between nearby grains and the diffusion of the newly grown dislocations and vacancies was suppressed by the large strain field due to the large mismatch of the crystallographic orientation between the grains. The accumulation of vacancies accelerated the local plastic deformation around the grain boundary. Therefore, the mechanism of the acceleration of intergranular cracking under creep-fatigue loading was successfully clarified by MD analysis.

scholarly journals Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal

Metals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1533
Author(s):  
Haichao Zhang ◽  
Xufeng Wang ◽  
Huirong Li ◽  
Changqing Li ◽  
Yungang Li
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Tensile Properties ◽  
Structural Phase ◽  
Structural Phase Transformation ◽  
Tensile Process ◽  
Deformation Ability ◽  
The Impact

The molecular dynamics (MD) method was used to simulate and calculate the segregation energy and cohesive energy of Cu atoms at the Σ3{111}(110) and Σ3{112}(110) grain boundaries, and the tensile properties of the BCC-Fe crystal, with the grain boundaries containing coherent Cu clusters of different sizes (a diameter of 10 Å, 15 Å and 20 Å). The results showed that Cu atoms will spontaneously segregate towards the grain boundaries and tend to exist in the form of large-sized, low-density Cu clusters at the grain boundaries. When Cu cluster exists at the Σ3{111}(110) grain boundary, the increase in the size of the Cu cluster leads to an increase in the probability of vacancy formation inside the Cu cluster during the tensile process, weakening the breaking strength of the crystal. When the Cu cluster exists at the Σ3{112}(110) grain boundary, the Cu cluster with a diameter of 10 Å will reduce the strain hardening strength of the crystal, but the plastic deformation ability of the crystal will not be affected, and the existence of Cu clusters with a diameter of 15 Å and 20 Å will suppress the structural phase transformation of the crystal, and significantly decrease the plastic deformation ability of the crystal, thereby resulting in embrittlement of the crystal.

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