Elastic constants for hcp Fe at zero temperature v004

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ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004

This item has been marked discontinued. Comments provided for the discontinuation:

The ElasticConstantsHexagonal driver used an orthorhombic unit cell construction and then transformed the results into the typical elastic constants for a hexagonal crystal. This is no longer supported in recent versions of ASE, and these tests will be superseded by elastic constant tests for all crystal structures based on the Crystal Genome framework in the near future.

Title A single sentence description.	Elastic constants for hcp Fe at zero temperature v004
Description	Given the zero-pressure, zero-temperature lattice constants of hcp 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	Junhao Li
Maintainer	Junhao Li
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. Elastic constants for hcp Fe at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_092069407629_004 [3] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746 [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_092069407629_004
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.	ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004
Citable Link	https://openkim.org/cite/TE_092069407629_004
KIM Item Type	Test
Driver	ElasticConstantsHexagonal__TD_612503193866_004
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt
KIM API Version	2.0
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	ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_003

Models

EAM_Dynamo__MD_120291908751_005

Model	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_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005	view	1305
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 This Model has a disclaimer This potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Note that the Fe part is not the same as 2003 Fe potential by Mendelev from [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. 83, 3977-3994 (2003).], which is available as https://openkim.org/cite/MO_769582363439_004.	view	1528
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	view	1592
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	1783
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	2388
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	1496
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000	view	1592
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	view	1846
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000	view	1878
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000	view	1974
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000	view	1337
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005	view	1560
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead ().	view	1592
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead (https://openkim.org/id/EAM_Dynamo__MD_120291908751_005).	view	1464
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 This Model has a disclaimer Note that there is a typographical error in the table of parameters for this potential in the paper describing it [1]. This is potential is suitable for the simulation of the bcc Fe or solidification. For simulation of the fcc phase, one can use the Fe part from the Fe-Ni-Cr potential developed by Mendelev instead (https://openkim.org/id/EAM_Dynamo__MD_120291908751_005).	view	1910
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	1846
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	view	2706
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000	view	1496

EAM_Magnetic2GQuintic__MD_543355979582_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)
EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002		view	1178

EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002		view	1687
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002		view	1464

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 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	9710

Morse_Shifted__MD_552566534109_003

Model	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_Fe__MO_147603128437_003	view	2706
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_003	view	2670
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003	view	2069

Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002		view	1751

No Driver

Model	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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003	view	1719
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000	view	9965
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000	view	6749
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000	view	2197
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000	view	1815
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000	view	1846
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000	view	2260
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000	view	1910
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	view	1783

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	other	view
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	other	view
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	other	view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	other	view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	other	view
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	other	view
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	other	view
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000	other	view
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000	other	view
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002	other	view
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	other	view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	other	view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002	other	view
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002	other	view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	other	view
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002	other	view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002	other	view
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002	other	view
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002	other	view
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002	other	view
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002	other	view
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002	other	view
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001	other	view
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002	other	view
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002	other	view
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002	other	view
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001	other	view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	other	view
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002	other	view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	other	view
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002	other	view
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	other	view

Morse_Shifted__MD_552566534109_004

Model	Error Categories	Link to Error page
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004	other	view
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004	other	view
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004	other	view

Tersoff_LAMMPS__MD_077075034781_005

Model	Error Categories	Link to Error page
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000	other	view
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000	other	view
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001	other	view
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	other	view
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	other	view
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	other	view
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000	other	view

Files

LICENSE.CDDL
Makefile
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
results.edn.tpl
runner

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ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsHexagonal__TD_612503193866_004 appear below.

ElasticConstantsHexagonal__TD_612503193866_004.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_004.zip	Zip	Windows archive

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