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Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000

Interatomic potential for Carbon (C), Hydrogen (H), Oxygen (O), Phosphorus (P).
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Title
A single sentence description.
LAMMPS ReaxFF transferable potential for P/H/O/C systems with application to phosphorene developed by Xiao et al. (2017) v000
Description We developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus- and hydrogen-containing systems including bulk black phosphorus, blue phosphorene, edge-hydrogenated phosphorene, and phosphorus hydride molecules. The potential parameters were obtained by conducting global optimization with respect to a set of reference data generated by extensive ab initio calculations. Emphasis was placed on the mechanical response of black phosphorene with different types of defects. Compared to the nonreactive SW potential (Jiang, J.-W. Nanotechnology 2015, 26, 315706), ReaxFF for P/H systems provides a significant improvement in describing the mechanical properties of the pristine and defected black phosphorene, as well as the thermal stability of phosphorene nanotubes. A counterintuitive phenomenon is observed that single vacancies weaken the black phosphorene more than double vacancies with higher formation energy. Our results also showed that the mechanical response of black phosphorene is more sensitive to defects in the zigzag direction than that in the armchair direction. In addition, we developed a preliminary set of ReaxFF parameters for P/H/O/C to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the proposed ReaxFF parameters for P/H systems establish a solid foundation for modeling of a wide range of P-containing materials. In addition, we extended ReaxFF in LAMMPS by adding a 60° correction term, which significantly improved the description of phosphorus clusters (need to use modified "reaxc_valence_angles.cpp" file in building the LAMMPS package).
Species
The supported atomic species.
C, H, O, P
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Using these forcefields for systems they have not been explicitly trained against may produce unrealistic results. Please see the full manuscripts for more detailed information. In addition, the P-O and P-C parameters of P/H/O/C ReaxFF are designed to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the P-O and P-C parts of this ReaxFF force field are not production ready.
Content Origin ReaxFF file for P/H systems with or without 60° angle correction (reaxc_valence_angles.cpp) and the modified
source file and preliminary version of the ReaxFF file for P/H/O/C systems are provided in the SI at http://dx.doi.org/10.1021/acs.jpca.7b05257
Contributor Xiao Hang
Maintainer Xiao Hang
Developer Xiao Hang
Xiaoyang Shi
Feng Hao
Xiangbiao Liao
Yayun Zhang
Xi Chen
Publication Year 2021
Item Citation

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

[1] Xiao H, Shi X, Hao F, Liao X, Zhang Y, Chen X. Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene. Journal of Physical Chemistry A. 2017;121(32):6135–49. doi:10.1021/acs.jpca.7b05257 — (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 ReaxFF transferable potential for P/H/O/C systems with application to phosphorene developed by Xiao et al. (2017) v000. OpenKIM; 2021. doi:10.25950/7546cc95

[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_424780295507_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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
DOI 10.25950/7546cc95
https://doi.org/10.25950/7546cc95
https://search.datacite.org/works/10.25950/7546cc95
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c

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
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
F 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
F 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.

(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: C

Species: H

Species: O

Species: P



Tests

Disclaimer From Model Developer

Using these forcefields for systems they have not been explicitly trained against may produce unrealistic results. Please see the full manuscripts for more detailed information. In addition, the P-O and P-C parameters of P/H/O/C ReaxFF are designed to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the P-O and P-C parts of this ReaxFF force field are not production ready.



Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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)
Elastic constants for bcc C at zero temperature v006 view 79284
Elastic constants for bcc H at zero temperature v006 view 13438
Elastic constants for bcc O at zero temperature v006 view 11152
Elastic constants for diamond C at zero temperature v001 view 1305751
Elastic constants for diamond H at zero temperature v001 view 60113
Elastic constants for diamond O at zero temperature v001 view 1067556
Elastic constants for fcc C at zero temperature v006 view 84108
Elastic constants for fcc H at zero temperature v006 view 101180
Elastic constants for fcc O at zero temperature v006 view 100616
Elastic constants for sc C at zero temperature v006 view 7581
Elastic constants for sc H at zero temperature v006 view 13595
Elastic constants for sc O at zero temperature v006 view 21176


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
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)
Cohesive energy and equilibrium lattice constant of graphene v002 view 345


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
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)
Equilibrium zero-temperature lattice constant for bcc C v007 view 19891
Equilibrium zero-temperature lattice constant for bcc H v007 view 6766
Equilibrium zero-temperature lattice constant for bcc O v007 view 5920
Equilibrium zero-temperature lattice constant for bcc P v007 view 5357
Equilibrium zero-temperature lattice constant for diamond C v007 view 44983
Equilibrium zero-temperature lattice constant for diamond H v007 view 29132
Equilibrium zero-temperature lattice constant for diamond O v007 view 34270
Equilibrium zero-temperature lattice constant for fcc C v007 view 29007
Equilibrium zero-temperature lattice constant for fcc H v007 view 30855
Equilibrium zero-temperature lattice constant for fcc O v007 view 28882
Equilibrium zero-temperature lattice constant for fcc P v007 view 19140
Equilibrium zero-temperature lattice constant for sc C v007 view 7111
Equilibrium zero-temperature lattice constant for sc H v007 view 6296
Equilibrium zero-temperature lattice constant for sc O v007 view 4761
Equilibrium zero-temperature lattice constant for sc P v007 view 4761


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
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)
Equilibrium lattice constants for hcp H v005 view 1072317
Equilibrium lattice constants for hcp O v005 view 1803318


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc C v003 other view
Cohesive energy versus lattice constant curve for bcc O v003 other view
Cohesive energy versus lattice constant curve for bcc P v003 other view
Cohesive energy versus lattice constant curve for diamond C v003 other view
Cohesive energy versus lattice constant curve for diamond O v003 other view
Cohesive energy versus lattice constant curve for fcc C v003 other view
Cohesive energy versus lattice constant curve for fcc O v003 other view
Cohesive energy versus lattice constant curve for fcc P v003 other view
Cohesive energy versus lattice constant curve for sc C v003 other view
Cohesive energy versus lattice constant curve for sc O v003 other view
Cohesive energy versus lattice constant curve for sc P v003 other view

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for diamond P v007 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_001



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