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Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001

Interatomic potential for Aluminum (Al), Copper (Cu).
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Title
A single sentence description.
LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001
Citations

This panel presents the list of papers that cite the interatomic potential whose page you are on (by its primary sources given below in "How to Cite").

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Description Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations.


HISTORY:

Changes in version 001:
* Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows
Species
The supported atomic species.
Al, Cu
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 30-Jul-2021
Contributor Ronald E. Miller
Maintainer Ronald E. Miller
Developer Xiaowang Zhou
Donald K. Ward
Michael E. Foster
Published on KIM 2021
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Zhou XW, Ward DK, Foster ME. An analytical bond-order potential for the aluminum copper binary system. Journal of Alloys and Compounds [Internet]. 2016Sep;680:752–67. Available from: https://doi.org/10.1016/j.jallcom.2016.04.055 doi:10.1016/j.jallcom.2016.04.055 — (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] LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001. OpenKIM; 2021. doi:10.25950/3758c8eb

[3] 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

[4] 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.
SM_566399258279_001
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.
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001
DOI 10.25950/3758c8eb
https://doi.org/10.25950/3758c8eb
https://search.datacite.org/works/10.25950/3758c8eb
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type bop
Simulator Potential bop
Previous Version Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000


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: Al

Species: Cu



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