MSMEAM_Gibson_Ti__MO_309653492217_000
This model has not been updated to KIM API v2 and is no longer maintained by its original developers.
| Title
A single sentence description.
|
Titanium model for multi-state modified embedded atom method |
|---|---|
| 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.
|
Titanium model for multi-state modfied embedded atom method model driver. Fitted to first principles VASP data set that includes seven variable coordinations and two transformation paths. Ti_pv POTCAR was utilized to generate first princples VASP data. |
| Species
The supported atomic species.
| Ti |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
The cutoff radius, in Å, can be varied by the user via modification of the value on line 4 within the Ti.meatable model file. The recommended range for the cutoff radius is between a minimum of 5.843 Ångstroms (two times the lattice scaling constant) and maximum of 11.686 Ångstroms. (four times the lattice scaling constant). The lattice and energy scaling constants are given as the third and fourth values, respectively, on line five of the Ti.meatable model file. |
| Contributor |
Joshua S. Gibson |
| Maintainer |
Joshua S. Gibson |
| Developer |
Joshua S. Gibson Sriram Goverapet Srinivasan Michael I. Baskes Ronald E. Miller Angela K. Wilson |
| Published on KIM | 2016 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Gibson JS, Srinivasan SG, Baskes MI, Miller RE, Wilson AK. A multi-state modified embedded atom method potential for titanium. Modelling and Simulation in Materials Science and Engineering. 2016Dec;25(1):015010. doi:10.1088/1361-651x/25/1/015010 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Gibson JS, Srinivasan SG, Baskes MI, Miller RE, Wilson AK. Titanium model for multi-state modified embedded atom method [Internet]. OpenKIM; 2016. Available from: https://openkim.org/cite/MO_309653492217_000 [3] Gibson JS, Baskes MI, Srinivasan SG, Valone S, Hoagland RG. Multi-State Modified Embedded Atom Method (MSMEAM) [Internet]. OpenKIM; 2016. Available from: https://openkim.org/cite/MD_080127949983_000 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_309653492217_000 |
| 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.
| MSMEAM_Gibson_Ti__MO_309653492217_000 |
| Citable Link | https://openkim.org/cite/MO_309653492217_000 |
| 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 MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000 |
| Driver | MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000 |
| KIM API Version | 1.6 |
| Potential Type | meam |
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: TiDisclaimer From Model Developer
The cutoff radius, in Å, can be varied by the user via modification of the value on line 4 within the Ti.meatable model file. The recommended range for the cutoff radius is between a minimum of 5.843 Ångstroms (two times the lattice scaling constant) and maximum of 11.686 Ångstroms. (four times the lattice scaling constant). The lattice and energy scaling constants are given as the third and fourth values, respectively, on line five of the Ti.meatable model file.
- No Tests associated with this Model
- Tests are paired to Models through Test Results
| MSMEAM_Gibson_Ti__MO_309653492217_000.txz | Tar+XZ | Linux and OS X archive |
| MSMEAM_Gibson_Ti__MO_309653492217_000.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000 appear below.
| MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000.txz | Tar+XZ | Linux and OS X archive |
| MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000.zip | Zip | Windows archive |