scholarly journals A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods

2021 ◽  
Vol 205 ◽  
pp. 114183
Author(s):  
Hao Sun ◽  
Laurent Karim Béland
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Boundary Properties ◽  
Path Dependent

scholarly journals Simulation of Surface and Grain Boundary Properties of Alumina by Molecular Dynamics Method

1998 ◽  
Vol 106 (1240) ◽  
pp. 1215-1222 ◽  
Author(s):  
Hiroshi SUZUKI ◽  
Hideaki MATSUBARA ◽  
Jun KISHINO ◽  
Toshiharu KONDOH
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Molecular Dynamics Method ◽  
Boundary Properties ◽  
Dynamics Method

Sintering and Grain Boundary Properties of ZnO-Bi2O3-Sb2O3-Mn3O4-NiO Varistors

2013 ◽  
Vol 51 (5) ◽  
pp. 363-369
Author(s):  
Youn-Woo Hong ◽  
Young-Jin Lee ◽  
Sei-Ki Kim ◽  
Jin-Ho Kim
Keyword(s):  
Grain Boundary ◽  
Boundary Properties

Light Effects on Grain Boundary Properties in Silicon

1981 ◽  
Vol 5 ◽  
Author(s):  
L. J. Cheng ◽  
C. M. Shyu
Keyword(s):  
Experimental Data ◽  
Grain Boundary ◽  
Minority Carrier ◽  
State Density ◽  
Boundary State ◽  
Carrier Recombination ◽  
Boundary Properties ◽  
Light Effects ◽  
Recombination Velocity ◽  
P Type

ABSTRACTWe have studied the photoconductivity of grain boundaries in p–type silicon. The result demonstrates the applicability of the technique for the measurement of minority carrier recombination velocity at the grain boundary. The experimental data are consistent with the thought that the recombination velocity increases with the boundary state density and light intensity.

Atomic Mechanisms of Grain Boundary Motion

2005 ◽  
Vol 502 ◽  
pp. 157-162 ◽  
Author(s):  
A. Suzuki ◽  
Yuri M. Mishin
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Geometric Model ◽  
Lattice Rotation ◽  
Shear Stresses ◽  
Translation Rate ◽  
Embedded Atom ◽  
Local Lattice ◽  
Symmetrical Tilt ◽  
Grain Boundary Motion

We present results of atomistic computer simulations of spontaneous and stress-induced grain boundary (GB) migration in copper. Several symmetrical tilt GBs have been studied using the embedded-atom method and molecular dynamics. The GBs are observed to spontaneously migrate in a random manner. This spontaneous GB motion is always accompanied by relative translations of the grains parallel to the GB plane. Furthermore, external shear stresses applied parallel to the GB and normal to the tilt axis induce GB migration. Strong coupling is observed between the normal GB velocity vn and the grain translation rate v||. The mechanism of GB motion is established to be local lattice rotation within the GB core that does not involve any GB diffusion or sliding. The coupling constant between vn and v|| predicted within a simple geometric model accurately matches the molecular dynamics observations.

Molecular dynamics simulation of crack propagation behaviors at the Ni/Ni3Al grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32749 ◽  
Author(s):  
Jingui Yu ◽  
Qiaoxin Zhang ◽  
Rong Liu ◽  
Zhufeng Yue ◽  
Mingkai Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Crack Propagation ◽  
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.

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