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ElasticConstantsFirstStrainGradientNumerical_bcc_Fe__TE_177609823376_000

Title
A single sentence description.
Classical and first strain gradient elastic constants for bcc iron
Description A numerical computation of the isothermal classical and first strain gradient elastic constants for single crystal bcc iron at 0 K and zero stress, with crystallographic axes oriented along the global axes
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Nikhil Chandra Admal
Maintainer Nikhil Chandra Admal
Publication Year 2016
Item Citation

This Test is archived in OpenKIM [1-4].

[1] Classical and first strain gradient elastic constants for bcc iron. OpenKIM; 2016.

[2] Classical and first strain gradient elastic constants for simple lattices. OpenKIM; 2016.

[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.
TE_177609823376_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.
ElasticConstantsFirstStrainGradientNumerical_bcc_Fe__TE_177609823376_000
Citable Link https://openkim.org/cite/TE_177609823376_000
KIM Item TypeTest
DriverElasticConstantsFirstStrainGradient__TD_361847723785_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.2
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
none
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


Models

LennardJones612__MD_414112407348_002
Model 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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 538
Pair_Morse_Shifted__MD_552566534109_001
Model 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)
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Fe__MO_147603128437_001 view 793
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Fe__MO_984358344196_001 view 793
Tersoff_LAMMPS__MD_077075034781_002
Model 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)
Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 view 431
model_driver_PF_cubic_splines__MD_620624592962_001
Model 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)
model_Fe_PF_DudarevDerlet__MO_135034229282_001 view 483
model_Fe_PF_mendelev__MO_856295952425_001 view 759
model_driver_PF_quintic_splines__MD_543355979582_001
Model 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)
model_Fe_PF_chiesa_quinticsplines__MO_140444321607_001 view 483
No Driver
Model 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)
Pair_Johnson_Fe__MO_857282754307_002 view 414


Errors

EAM_Dynamo__MD_120291908751_004

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 mismatch view

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 other view

MEAM_LAMMPS__MD_249792265679_000
Model Error Categories Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 mismatch view
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 mismatch view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 mismatch view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_000 mismatch view
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_000 mismatch view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 mismatch view
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_000 mismatch view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 mismatch view
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 mismatch view
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 mismatch view
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_000 mismatch view
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000 mismatch view
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 mismatch view
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 mismatch view
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 mismatch view
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 mismatch view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 mismatch view
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 mismatch view
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000 mismatch view
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_000 mismatch view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 mismatch view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_000 mismatch view

Morse_Shifted__MD_552566534109_004

Tersoff_LAMMPS__MD_077075034781_004
Model Error Categories Link to Error page
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_003 mismatch view

No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 mismatch view
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 mismatch view
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 mismatch view
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 mismatch view
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 mismatch view
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 mismatch view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 mismatch view
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 mismatch view
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 mismatch view
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 mismatch view
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 mismatch view
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 mismatch view




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