Molecular dynamics simulation of the atomic structure of a NiO tilt grain boundary at high temperature

2000 ◽  
Vol 8 (2) ◽  
pp. 117-132 ◽  
Author(s):  
Theodoros E Karakasidis ◽  
Madeleine Meyer
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Atomic Structure ◽  
Dynamics Simulation ◽  
Tilt Grain Boundary

High-Temperature Behavior of Grain Boundaries from Embedded Atom Method Molecular Dynamics Simulation

1988 ◽  
Vol 141 ◽  
Author(s):  
J. F. Lutsko ◽  
D. Wolf ◽  
S. R. Phillpot
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Grain Boundary ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
The Stability ◽  
Atom Potential

AbstractThe behavior of a metallic grain boundary at high temperatures is studied using an embedded atom potential. A recently developed molecular dynamics code is used which allows the simulation of an isolated grain boundary at temperatures as high as the bulk melting point. The stability of the boundary below the melting point is studied and compared with earlier investigations which have suggested the existence of a “premelting“ transition. It is found that the boundary migrates at high temperature but remains well defined up to the bulk melting point. In contrast to simulations of ideal crystals, it was not possible to superheat the grain boundary due to the nucleation of bulk melting at the boundary.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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
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