Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001

Brandon Runnels; Daniel S. Karls; Brendon Waters

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_001

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001
Description	Compute grain boundary energy relation for a Fe 111 STGB
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	Brandon Runnels
Maintainer	Brandon Runnels
Developer	Brandon Runnels Daniel S. Karls Brendon Waters
Published on KIM	2022
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_752424681735_001 [2] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003. OpenKIM; 2022. doi:10.25950/2c59c9d6 [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_752424681735_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.	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_001
Citable Link	https://openkim.org/cite/TE_752424681735_001
KIM Item Type	Test
Driver	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal
KIM API Version	2.2
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	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_000

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	2172147
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	7615117
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	15013994
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	view	4469872
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	8247909
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	8107592
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	4762672
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000	view	9706374
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	22221268
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	view	9170403
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000	view	8405564
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	18889254
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005	view	7783773
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	4526226
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	4527111
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	8072705
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	7921392
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	view	2788908
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000	view	5755392
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000	view	7616831
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	5983096
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	view	7808819
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000	view	4788860

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	5539141

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	4161983
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002		view	6967700

MEAM_LAMMPS__MD_249792265679_002

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)
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002	view	17247876
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	view	59623634
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	49580671
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002	view	17521789
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002	view	16534479
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	40081664
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002	view	47743724
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002	view	56955749
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002	view	15658565
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002	view	44728863
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002	view	12614442
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002	view	47467762
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002	view	12693045
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001	view	12646031
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002	view	12507095
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002	view	17333252
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002	view	12566313
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001	view	17447890
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	view	17008028
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002	view	15495848
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	view	35167107
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002	view	56500501
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002	view	17208092
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	17358953
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	17267937

Morse_Shifted__MD_552566534109_004

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_004	view	90548820
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004	view	21284878
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004	view	53341226

Tersoff_LAMMPS__MD_077075034781_005

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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000		view	40444912
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004		view	53341003

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	2557083
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000	view	11226364
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001	view	7704987
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	view	7065559
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	view	6563684
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000	view	30365804
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	view	41136473

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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_Marinica_2007_Fe__MO_466808877130_000	other	view

LJ__MD_414112407348_003

Model	Error Categories	Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003	other	view

MEAM_LAMMPS__MD_249792265679_001

Model	Error Categories	Link to Error page
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002	other	view

Files

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

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_001.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_001.zip	Zip	Windows archive

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.zip	Zip	Windows archive

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