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Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001

Title
A single sentence description.
This is a Al Morse Model Parameterization by Girifalco and Weizer using a high accuracy cutoff distance.
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
This is a Al Morse Model Parameterization by Girifalco and Weizer using a high accuracy cutoff distance.
Species
The supported atomic species.
Al
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
None
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2014
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Girifalco LA, Weizer VG (1959) Application of the Morse Potential Function to Cubic Metals. Physical Review 114(3):687–690. doi:10.1103/PhysRev.114.687

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_140175748626_001
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.
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001
Citable Link https://openkim.org/cite/MO_140175748626_001
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver Pair_Morse_Shifted__MD_552566534109_001
DriverPair_Morse_Shifted__MD_552566534109_001
KIM API Version1.6
Previous Version Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_000
Pair Morse Shifted GirifalcoWeizer HighCutoff Al MO_140175748626_001 interatomic potential

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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Al



Tests

ElasticConstantsFirstStrainGradient__TD_361847723785_000
The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
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)
ElasticConstantsFirstStrainGradientNumerical_fcc_Al__TE_531821030293_000 view 897
LinearThermalExpansionCoeffCubic__TD_522633393614_000
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
LinearThermalExpansionCoeff_fcc_Al__TE_957040092249_000 view 249684941
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
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 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)
VacancyFormationEnergyRelaxationVolume_fcc_Al__TE_472472909360_000 view 1481755
VacancyFormationMigration__TD_554849987965_000
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
VacancyFormationMigration_fcc_Al__TE_209799619356_000 view 1206767



Download Dependency

This Model requires a Model Driver. Archives for the Model Driver Pair_Morse_Shifted__MD_552566534109_001 appear below.


Pair_Morse_Shifted__MD_552566534109_001.txz Tar+XZ Linux and OS X archive
Pair_Morse_Shifted__MD_552566534109_001.zip Zip Windows archive

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2016-08-23T22:44:44 karls
2016-08-23T21:46:04 karls