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ElasticConstantsCubic_bcc_Fe__TE_740506315238_006

Title
A single sentence description.
Elastic constants for bcc Fe at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc Fe, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
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.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2019
How to Cite

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

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Li J, Tadmor E. Elastic constants for bcc Fe at zero temperature v006 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_740506315238_006

[3] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[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_740506315238_006
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.
ElasticConstantsCubic_bcc_Fe__TE_740506315238_006
Citable Link https://openkim.org/cite/TE_740506315238_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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.
ase
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 ElasticConstantsCubic_bcc_Fe__TE_740506315238_005


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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)
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EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 6686
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 1983
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 1695
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 1983
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EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 1983
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 6430
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 2015
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 4771
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 2111
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EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 2079
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 7134
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EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 39595
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EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 4319
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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)
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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)
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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)
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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)
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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)
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MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 view 38053
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 view 17445
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 62872
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 53964
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 32822
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 72884
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 view 20837
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 51381
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 view 44835
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 37841
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 34528
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 38872
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 46627
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 39307
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 23552
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 20976
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 26974
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 21175
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 view 38504
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 54332
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 27829
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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)
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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)
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Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 10911
No Driver
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)
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Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 195566
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 111853
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 6846
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 8701
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