Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000
| Title
A single sentence description.
|
LAMMPS MEAM potential for liquid Sn developed by Vella et al. (2017) v000 |
|---|---|
| Description | A modified embedded-atom method (MEAM) force field for liquid tin (Sn) as presented in Vella et al. PRB 95, 064202(2017). Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties. |
| Species
The supported atomic species.
| Sn |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
This potential is not expected to be accurate for the solid phases of tin (α and β tin). This force field was designed to model liquid tin. |
| Content Origin | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.064202 |
| Content Other Locations | https://github.com/EACcodes/EAMpotentials/tree/master/liquid/Sn |
| Contributor |
Joseph Vella |
| Maintainer |
Joseph Vella |
| Developer |
Joseph Vella Mohan Chen Frank H. Stillinger Emily A. Carter Pablo Debendetti Athanassios Z. Panagiotopoulos |
| Published on KIM | 2020 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Vella JR, Chen M, Stillinger FH, Carter EA, Debenedetti PG, Panagiotopoulos AZ. Structural and Dynamic Properties of Liquid Tin from a New Modified Embedded-Atom Force Field. Physical Review B. 2017;95:064202. doi:10.1103/PhysRevB.95.064202 — (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] Vella J, Chen M, Stillinger FH, Carter EA, Debendetti P, Panagiotopoulos AZ. LAMMPS MEAM potential for liquid Sn developed by Vella et al. (2017) v000. OpenKIM; 2020. doi:10.25950/aa9548d6 [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. |
| Citations
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm. |
This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
|
| Funding |
Award Number: DE-SC0008598 Funder: Office of Fusion Energy Science, US Department of Energy |
| Short KIM ID
The unique KIM identifier code.
| SM_629915663723_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_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000 |
| DOI |
10.25950/aa9548d6 https://doi.org/10.25950/aa9548d6 https://commons.datacite.org/doi.org/10.25950/aa9548d6 |
| 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 | meam |
| Simulator Potential | meam/c |
| Run Compatibility | portable-models |
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| 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 |
| 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 |
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.
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.
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.
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: SnDisclaimer From Model Developer
This potential is not expected to be accurate for the solid phases of tin (α and β tin). This force field was designed to model liquid tin.
Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
| 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) |
|---|---|---|---|
| Cohesive energy versus lattice constant curve for diamond Sn v004 | view | 1741 | |
| Cohesive energy versus lattice constant curve for fcc Sn v004 | view | 1760 | |
| Cohesive energy versus lattice constant curve for sc Sn v004 | view | 1810 |
Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3
Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
| 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) |
|---|---|---|---|
| Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cF8_227_a v002 | view | 106938 | |
| Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cI2_229_a v002 | view | 50188 | |
| Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_tI2_139_a v002 | view | 107633 | |
| Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_tI4_141_a v002 | view | 93130 |
Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
| 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) |
|---|---|---|---|
| Linear thermal expansion coefficient of diamond Sn at 293.15 K under a pressure of 0 MPa v002 | view | 988650 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Cohesive energy versus lattice constant curve for bcc Sn v004 | other | view |
EquilibriumCrystalStructure__TD_457028483760_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_tI2_139_a v000 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| PeriodicitySupport__VC_895061507745_004 | other | view |
| Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000.zip | Zip | Windows archive |