Jump to: Tests | Visualizers | Files | Wiki

EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_003

Interatomic potential for Iron (Fe).
Use this Potential

Title
A single sentence description.
Finnis-Sinclair potential for bcc iron in EAM format
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
Simple EAM potential for bcc iron designed for radiation damage. Fitted to elastic moduli. Gives correct SIA (011) and widely used in radiation damage studies. Small modification for shock waves available giving hcp/bcc transition in the correct pressure. Also available in moldy code.google.com/p/moldy/‎

Parameters in ...

"Computer simulation of Point Defect Properties in dilute Fe-Cu alloy using a many-body interatomic potential" G.J.Ackland, D.J.Bacon, A.F.Calder and T.Harry Phil.Mag.A, 75 713-732 (1997)

"Dynamic overshoot in alpha-iron by atomistic simulations" A. Machova and G.J.Ackland Modelling and Simulation in Materials Science and Engineering. 6, 521 (1998)
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Mendelev Ackland potential 2003/2004 has closer fitting to interstitials and melt.
Does not reproduce alpha-gamma transition, which required proper treatment of paramagnetism.
Content Other Locations http://www.ctcms.nist.gov/potentials/Fe.html
Contributor Graeme J. Ackland
Maintainer Graeme J. Ackland
Published on KIM 2016
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_142799717516_003
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_003
Citable Link https://openkim.org/cite/MO_142799717516_003
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver EAM_Dynamo__MD_120291908751_003
DriverEAM_Dynamo__MD_120291908751_003
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
N/A
Previous Version EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_002


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Fe



Disclaimer From Model Developer

Mendelev Ackland potential 2003/2004 has closer fitting to interstitials and melt.
Does not reproduce alpha-gamma transition, which required proper treatment of paramagnetism.

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



  • No Errors associated with this Model




This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_003 appear below.


EAM_Dynamo__MD_120291908751_003.txz Tar+XZ Linux and OS X archive
EAM_Dynamo__MD_120291908751_003.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content