Current potential: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000
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Title
A single sentence description.
LAMMPS Modified Tersoff potential for Si by Kumagai et al. (2007) v000
Citations
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.
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Description
This potential corresponds to the 'MOD' potential given in T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007).
Abstract:
The Tersoff potential is one of the most widely used interatomic potentials for silicon. However, its poor description of the elastic constants and melting point of diamond silicon is well known. In this research, three bond-order type interatomic potentials have been developed: the first one is fitted to the elastic constants by employing the Tersoff potential function form, the second one is fitted to both the elastic constants and melting point by employing the Tersoff potential function form and the third one is fitted to both the elastic constants and melting point by employing the modified Tersoff potential function form in which the angular-dependent term is improved. All of developed potentials well reproduce the elastic constants of diamond silicon as well as the cohesive energies and equilibrium bond lengths of silicon polytypes. The third potential can reproduce the melting point, while the second one cannot reproduce that. The elastic constants and melting point calculated using the third potential turned out to be C11 = 166.4 GPa, C12 = 65.3 GPa, C44 = 77.1 GPa and Tm = 1681 K. It was also found that only elastic constants can be reproduced using the original Tersoff potential function, and that our proposed angular-dependent term is a key to reproducing the melting point.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This Simulator Model originally published in [1] is archived in OpenKIM [2-4].
[1] Kumagai T, Izumi S, Hara S, Sakai S. Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation. Computational Materials Science [Internet]. 2007;39(2):457–64. Available from: http://www.sciencedirect.com/science/article/pii/S0927025606002254 doi:10.1016/j.commatsci.2006.07.013 — (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] Izumi S, Hara S, SAKAI S, Kumagai T. LAMMPS Modified Tersoff potential for Si by Kumagai et al. (2007) v000. OpenKIM; 2019. doi:10.25950/9d94dc3d
[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
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.
The letter grade A was assigned because the normalized error in the computation was 1.87329e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.
vc-forces-numerical-derivative
consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.
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.
Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.
vc-objectivity
informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Test
Test Results
Link to Test Results page
Benchmark time
Usertime multiplied 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)