Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000
| Title
A single sentence description.
|
LAMMPS AIREBO-M potential for C-H developed by O'Connor, Andzelm, and Robbins (2015) v000 |
|---|---|
| Description |
LAMMPS Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential with Morse long-range interactions for C-H systems ('pair_style airebo/morse' with potential file CH.airebo-m). Abstract: The Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) for hydrocarbons has been widely used to study dynamic bonding processes under ambient conditions. However, its intermolecular interactions are modeled by a Lennard-Jones (LJ) potential whose unphysically divergent power-law repulsion causes AIREBO to fail when applied to systems at high pressure. We present a modified potential, AIREBO-M, where we have replaced the singular Lennard-Jones potential with a Morse potential. We optimize the new functional form to improve intermolecular steric repulsions, while preserving the ambient thermodynamics of the original potentials as much as possible. The potential is fit to experimental measurements of the layer spacing of graphite up to 14 GPa and first principles calculations of steric interactions between small alkanes. To validate AIREBO-M's accuracy and transferability, we apply it to a graphite bilayer and orthorhombic polyethylene. AIREBO-M gives bilayer compression consistent with quantum calculations, and it accurately reproduces the quasistatic and shock compression of orthorhombic polyethlyene up to at least 40 GPa. |
| Species
The supported atomic species.
| C, H |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | LAMMPS package 12-Dec-2018 |
| Contributor |
tadmor |
| Maintainer |
tadmor |
| Author | |
| Publication Year | 2019 |
| Item Citation |
This Simulator Model originally published in [1-2] is archived in OpenKIM [3-5]. [1] O’Connor TC, Andzelm JW, Robbins MO. AIREBO-M: A reactive model for hydrocarbons at extreme pressures. Journal of Chemical Physics. 2015;142(2):024903. doi:10.1063/1.4905549 [2] Stuart SJ, Tutein AB, Harrison JA. A reactive potential for hydrocarbons with intermolecular interactions. Journal of Chemical Physics. 2000;112(14):6472–86. doi:10.1063/1.481208 [3] Tadmor E. LAMMPS AIREBO-M potential for C-H developed by O’Connor, Andzelm, and Robbins (2015) v000. OpenKIM; 2019. doi:10.25950/56f6e262 [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. |
| Short KIM ID
The unique KIM identifier code.
| SM_460187474631_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.
| Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 |
| DOI |
10.25950/56f6e262 https://doi.org/10.25950/56f6e262 https://search.datacite.org/works/10.25950/56f6e262 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.1 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | airebo |
| Simulator Potential | airebo/morse |
Verification Check Dashboard
(Click here to learn more about Verification Checks)| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| N/A | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| B | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| F | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
| P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| P | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
| N/A | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
Visualizers (in-page)
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: CSpecies: H
Tests
LatticeConstant2DHexagonalEnergy__TD_034540307932_002| Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 | view | 2783 |
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| LatticeConstantCubicEnergy_bcc_C__TE_035231992677_007 | view | 21369 | |
| LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 | view | 26711 | |
| LatticeConstantCubicEnergy_diamond_H__TE_257661677950_007 | view | 30518 | |
| LatticeConstantCubicEnergy_fcc_C__TE_200775201868_007 | view | 25207 | |
| LatticeConstantCubicEnergy_fcc_H__TE_384479542888_007 | view | 34964 | |
| LatticeConstantCubicEnergy_sc_C__TE_515273288513_007 | view | 10045 | |
| LatticeConstantCubicEnergy_sc_H__TE_478794314457_007 | view | 31317 |
Errors
LatticeConstantCubicEnergy__TD_475411767977_007| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeConstantCubicEnergy_bcc_H__TE_166241045885_007 | other | view |
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_005 | other | view |
| LatticeConstantHexagonalEnergy_hcp_H__TE_510142503120_005 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_001 | other | view |
| ThreadSafety__VC_881176209980_001 | other | view |
| UnitConversion__VC_128739598203_000 | mismatch | view |
Download
| Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000.zip | Zip | Windows archive |