EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_002
| Title
A single sentence description.
|
Finnis Sinclair potential for Cu |
|---|---|
| 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.
|
Finnis Sinclair potential for Cu, very widely used, fitted to elastic constants, cohesive energy , lattice parameter, vacancy formation. Give nice plasticity with split partial dislocations. "Simple N-body potentials for the noble metals and nickel" G.J.Ackland, G.I.Tichy, V.Vitek, and M.W.Finnis, Phil.Mag.A, 56, 735. (1987) Alloys with Ag and Au here "Many-body potentials and atomic scale relaxations in noble metal alloys" G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990) Excellent description of alloys with iron "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) For initial impact in cascade simulations, a harder core pair potential in Biersack-Zigler form is added. Does not give the 9R structure for Cu precipitates in Fe, rather almost randomly stacked close packed planes. However, this is completely consistent with the experimental data, which does not prove 9R. " Phase Transitions of Copper Precipitates in Fe-Cu Alloys" J.J.Blackstock and G.J.Ackland, Phil.Mag.A, 81, 2127-48 (2001) |
| Species
The supported atomic species.
| Cu |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
For initial impact in cascade simulations, a harder core pair potential in Biersack-Zigler form is added. |
| 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_179025990738_002 |
| 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_Tichy_Cu__MO_179025990738_002 |
| Citable Link | https://openkim.org/cite/MO_179025990738_002 |
| 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_002 |
| Driver | EAM_Dynamo__MD_120291908751_002 |
| KIM API Version | 1.6 |
| 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_Tichy_Cu__MO_179025990738_001 |
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)Dislocation Core Energies
This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. 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: CuDisclaimer From Model Developer
For initial impact in cascade simulations, a harder core pair potential in Biersack-Zigler form is added.
- No Tests associated with this Model
- Tests are paired to Models through Test Results
| EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_002.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_002.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_002 appear below.
| EAM_Dynamo__MD_120291908751_002.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_002.zip | Zip | Windows archive |