Influence of the dislocation core on the glide of the ½〈111〉{110} edge dislocation in bcc-iron: An embedded atom method study

2014 ◽  
Vol 87 ◽  
pp. 274-282 ◽  
Author(s):  
S.M. Hafez Haghighat ◽  
J. von Pezold ◽  
C.P. Race ◽  
F. Körmann ◽  
M. Friák ◽  
...  
Keyword(s):  
Edge Dislocation ◽  
Dislocation Core ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Bcc Iron

Simulation of Equilibrium Segregation in Alloys Using the Embedded Atom Method

1985 ◽  
Vol 63 ◽  
Author(s):  
Stephen M. Foiles
Keyword(s):  
Edge Dislocation ◽  
Surface Composition ◽  
Dislocation Core ◽  
Alloy System ◽  
Atomic Layer ◽  
Compositional Variation ◽  
Embedded Atom Method ◽  
Near Surface ◽  
Embedded Atom ◽  
Equilibrium Segregation

ABSTRACTThe Embedded Atom Method (EAM) is combined with Monte Carlo simulation techniques to determine the equilibrium segregation at internal defects and surfaces. This approach has been applied in the Ni-Cu alloy system to the calculation of the surface composition profiles and the segregation at an edge dislocation. The surface composition profile of these alloys as a function of distance from the surface is found to vary non-monotonically with the top atomic layer strongly enriched in Cu and the near surface atomic layers enriched in Ni. The compositional variation in the core region of an edge dislocation shows enrichment of Ni in the compressed regions of the partial dislocation core and Cu enrichment in the expanded regions. In addition, the composition changes abruptly at the slip plane of the dislocation.

Strain Fields around Dislocation Cores Studied by Analyzing Coordinates of Discrete Atoms

2015 ◽  
Vol 817 ◽  
pp. 712-718
Author(s):  
Yu Fei Shao ◽  
Xin Yang ◽  
Jiu Hui Li ◽  
Xing Zhao
Keyword(s):  
Strain Field ◽  
Strain Tensor ◽  
Dislocation Core ◽  
Dislocation Model ◽  
Embedded Atom Method ◽  
Strain Fields ◽  
Embedded Atom ◽  
Lattice Symmetry ◽  
Dislocation Pair ◽  
Theoretical Predictions

Dislocation core structures in Au and Cu crystals are investigated by means of quasicontinuum simulations combined with the embedded atom method potentials. A dislocation pair in a graphene sheet, which is observed by Warner et al. experimentally, is also analyzed in the present work. The strain fields around these dislocations in Au, Cu, and graphene crystals are calculated by analyzing the coordinates of discrete atoms, which is a strain tensor calculation method proposed by Zimmerman et al., and compared with theoretical predictions based on Foreman dislocation model. It is shown that the strain fields given by Zimmerman theory are completely suitable for describing the dislocation core structures of Au, Cu and graphene crystals. However, compared with the results of Au and Cu, the Zimmerman strain field in the vicinity of graphene dislocation core is a little less accurate, possibly due to the effect of lattice symmetry of graphene, which needs to be clarified in the future study.

Embedded-atom-method functions for the body-centered-cubic iron and hydrogen

2001 ◽  
Vol 16 (12) ◽  
pp. 3496-3502 ◽  
Author(s):  
Mao Wen ◽  
Xue-Jun Xu ◽  
Seiji Fukuyama ◽  
Kiyoshi Yokogawa
Keyword(s):  
Hydrogen Embrittlement ◽  
The Body ◽  
Embedded Atom Method ◽  
Body Centered Cubic ◽  
Hydrogen Binding ◽  
Hydrogen Trap ◽  
Embedded Atom ◽  
Bcc Iron ◽  
Good Accordance ◽  
Embedded Atom Method Potential

A new reliable embedded atom method potential for hydrogen in body-centered-cubic (bcc) iron is developed by fitting not only to the properties of hydrogen in a perfect bcc iron lattice but also to the properties of hydrogen binding to vacancies. The validity of the potential is examined by calculating the properties of hydrogen trap binding to surfaces and dislocations that are in good accordance with the experiments. A brief application of the potential by molecular dynamic simulation reveals that hydrogen accumulated ahead of the crack tip induces serious hydrogen embrittlement.

Embedded - Atom - Method Interatomic Potentials for BCC - Iron

1992 ◽  
Vol 291 ◽  
Author(s):  
G. Simonelli ◽  
R. Pasianot ◽  
E.J. Savino
Keyword(s):  
Point Defects ◽  
Interatomic Potential ◽  
Lattice Parameter ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Bcc Iron ◽  
Defect Energies ◽  
Functional Fitting ◽  
Formation Energies

ABSTRACTAn embedded-atom-method (EAM) interatomic potential [1] for bcc-iron is derived. It is fitted exactly to the lattice parameter, elastic constants, an approximation to the unrelaxed vacancy formation energy, and Rose's expression for the cohesive energy [2]. Formation energies and relaxation volumes of point defects are calculated. We find that the relative energies of the defect configurations depend on the functional fitting details of the potential considered, mainly its range: the experimental interstitial configuration of lowest energy can be reproduced by changing this parameter. This result is confirmed by calculating the same defect energies using other EAM potentials, based on the ones developed by Harrison et al. [3].

The electronic effect of carbon and hydrogen in an () edge dislocation core system in bcc iron

2003 ◽  
Vol 217 (1-4) ◽  
pp. 56-67 ◽  
Author(s):  
S Simonetti ◽  
M.E Pronsato ◽  
G Brizuela ◽  
A Juan
Keyword(s):  
Edge Dislocation ◽  
Electronic Effect ◽  
Dislocation Core ◽  
Core System ◽  
Bcc Iron

Electronic states and doping effect of carbon in the edge-dislocation core of bcc iron

2004 ◽  
Vol 69 (21) ◽  
Author(s):  
Jia-An Yan ◽  
Chong-Yu Wang ◽  
Wen-Hui Duan ◽  
Shan-Ying Wang
Keyword(s):  
Edge Dislocation ◽  
Electronic States ◽  
Dislocation Core ◽  
Doping Effect ◽  
Bcc Iron

Atomic Simulation of Effect of Stacking Fault and Dislocation on Fracture Behavior in Fe Crystal

2008 ◽  
Vol 385-387 ◽  
pp. 457-460 ◽  
Author(s):  
Cheng Lu ◽  
Yuan Gao ◽  
Hong Tao Zhu ◽  
A. Kiet Tieu
Keyword(s):  
Crack Propagation ◽  
Edge Dislocation ◽  
Propagation Speed ◽  
Stacking Fault ◽  
Embedded Atom Method ◽  
Crystalline Materials ◽  
Atomic Simulation ◽  
Embedded Atom ◽  
Fracture Behaviors ◽  
Crack Propagation Speed

The defects in crystalline materials significantly affect the fracture behaviors. In this paper molecular dynamics (MD) model using a potential of embedded atom method (EAM) has been developed to investigate the effect of the major crystalline defects, stacking fault and edge dislocation, on the crack propagation in Fe crystal. Six cases with different locations of stacking fault and edge dislocation have been studied. The strain distribution in lattice aggregate was heterogeneous. The dislocations were observed slipping along directions [100] and [-100] on the plane (100). Simulation results showed that the location of the stacking fault and edge dislocation significantly influenced the crack propagation speed.

Simulation of Dislocation Relaxation in FCC Metals

2006 ◽  
Vol 978 ◽  
Author(s):  
Yoshiaki Kogure ◽  
Kei Sakieda ◽  
Toshio Kosugi ◽  
Tadatoshi Nozaki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Edge Dislocation ◽  
Dislocation Motion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

Abstract Motion of edge dislocation in copper crystals is investigated by means of molecular dynamics simulation. The embedded atom method potential was used in the simulation. Configuration and motion of dislocations are graphically demonstrated in 3-dimentional model. Change of mean potential energy during the dislocation motion is also investigated.

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