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Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000

Interatomic potential for Lithium (Li), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS MEAM potential for Li-Si alloys developed by Cui et al. (2012) v000
Citations

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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.

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Description A second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium-silicon (Li-Si) alloys developed by using the particle swarm optimization (PSO) method in conjunction with ab initio calculations. This interatomic potential is capable of simulating the transition from disordered to ordered states of Li-Si crystalline structures, an indication of the stability and robustness of the interatomic potential at finite temperature. In the paper (Cui et al., J. Power Sources, 207:150-159, 2012), examples are given demonstrating that the new interatomic potential is also capable of predicting the material properties of both crystalline and amorphous Li-Si alloys, including the elastic modulus, compositional expansion, diffusivity of Li in Li-Si alloys, and plastic yield strength.
Species
The supported atomic species.
Li, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://doi.org/10.1016/j.jpowsour.2012.01.145
https://doi.org/10.1088/0965-0393/20/1/015014
Content Other Locations https://openkim.org/id/MEAM_2NN_LiSi__MO_596436139350_001 (retired)
Contributor Joseph Vella
Maintainer Joseph Vella
Developer Zhiwei Cui
Feng Gao
Zhihua Cui
Jianmin Qu
Published on KIM 2020
How to Cite

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

[1] Cui Z, Gao F, Cui Z, Qu J. A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys. Journal of Power Sources. 2012;207:150–9. doi:10.1016/j.jpowsour.2012.01.145 — (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] Cui Z, Gao F, Cui Z, Qu J. LAMMPS MEAM potential for Li-Si alloys developed by Cui et al. (2012) v000. OpenKIM; 2020. doi:10.25950/bc3f3382

[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_562938628131_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_CuiGaoCui_2012_LiSi__SM_562938628131_000
DOI 10.25950/bc3f3382
https://doi.org/10.25950/bc3f3382
https://commons.datacite.org/doi.org/10.25950/bc3f3382
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type meam
Simulator Potential meam/c
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

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


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.

Species: Li
Species: Si


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.

Species: Si
Species: Li


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.

Species: Si
Species: Li


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.

Species: Li
Species: Si


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.

Species: Si
Species: Li


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.

Species: Si
Species: Li


Cubic Crystal Basic Properties Table

Species: Li

Species: Si





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh v001 view 410508
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v001 view 217107
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg v001 view 20558598
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg v001 view 24188825
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A2B_hR6_166_2c_c v001 view 78194
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh v001 view 290359
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B3_hP60_153_2a6c_3c v001 view 575197
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3235032
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cF4_225_a v001 view 80320
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 71191
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 122946
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 228297
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI2_229_a v001 view 93572
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 470288
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 231684
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cP4_213_a v001 view 86430
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP1_191_a v001 view 68909
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 46896
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP2_194_c v001 view 75682
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 68099
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 184198
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 54626
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 230359
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 197966
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac v001 view 65228
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 1866795
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 88418
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 389526
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 180738
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_oP6_51_ak v001 view 76418
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 44172
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 56688
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 450410
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype AB_tI32_88_f_f v001 view 150480


Linear thermal expansion coefficient of cubic crystal structures v002

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 bcc Li at 293.15 K under a pressure of 0 MPa v002 view 1857151
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 11179273


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for bcc Li view 5018562
Monovacancy formation energy and relaxation volume for diamond Si view 4350088


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for bcc Li view 10948031
Vacancy formation and migration energy for diamond Si view 16008483




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