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StackingFaultFccCrystal_0bar_Ca__TE_812847954572_002

Title
A single sentence description.
Stacking and twinning fault energies for fcc Ca v002
Description Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for fcc Ca at zero temperature and pressure.
Species
The supported atomic species.
Ca
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Subrahmanyam Pattamatta
Maintainer Subrahmanyam Pattamatta
Published on KIM 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Bernstein N, Tadmor EB. Tight-binding calculations of stacking energies and twinnability in fcc metals. Physical Review B. 2004Mar;69(9):094116. doi:10.1103/PhysRevB.69.094116

[2] Pattamatta S. Stacking and twinning fault energies for fcc Ca v002 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_812847954572_002

[3] Pattamatta S. Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002. OpenKIM; 2019. doi:10.25950/b4cfaf9a

[4] 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

[5] 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.
TE_812847954572_002
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.
StackingFaultFccCrystal_0bar_Ca__TE_812847954572_002
Citable Link https://openkim.org/cite/TE_812847954572_002
KIM Item TypeTest
DriverStackingFaultFccCrystal__TD_228501831190_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version StackingFaultFccCrystal_0bar_Ca__TE_812847954572_001


EAM_IMD__MD_113599595631_003
Model 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)
EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 view 9712148
LJ__MD_414112407348_003
Model 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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 21920174
MEAM_LAMMPS__MD_249792265679_002
Model 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)
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 view 43330965
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 view 84647193
Morse_Shifted__MD_552566534109_004
Model 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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 view 53235380
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 view 21687532
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 view 28373813





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