Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_000

There is a newer version of this item. See GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_001

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000
Description	Compute grain boundary energy relation for a Fe 100 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
Published on KIM	2019
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_814353485766_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.	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_000
Citable Link	https://openkim.org/cite/TE_814353485766_000
KIM Item Type	Test
Driver	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
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	2.0
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

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	1097333
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	4696085
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	12350189
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000	view	5442867
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	3309012
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	5728534
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	5661738
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	7114145
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000	view	2833924
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	10528408
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	10865981
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	6750639
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005	view	5628654
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000	view	8209525
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000	view	7553350
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000	view	5548919
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	5072355
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005	view	4776133
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	5461477
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	5594003
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	3942442
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	7333695
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000	view	2555774
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000	view	9485314
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000	view	12884185
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	5016941
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005	view	3547903
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000	view	3535371

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	3233162

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	1609704
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002		view	7838578

MEAM_LAMMPS__MD_249792265679_000

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_Lee_2006_FeC__MO_856956178669_000	view	11030342
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000	view	11277399
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000	view	10917348
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000	view	11857121
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000	view	44261306

MEAM_LAMMPS__MD_249792265679_001

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_001	view	27009341
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001	view	76743682
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001	view	28423112
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001	view	18201807
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001	view	15715307
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001	view	36222606
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_001	view	27075508
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001	view	32984178
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001	view	16248024
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001	view	21046024
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_001	view	17149739
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_001	view	26984851
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000	view	17128305
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_001	view	17540616
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000	view	18109846
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000	view	18709968
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001	view	32567063
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001	view	18392551
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001	view	18409807
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001	view	18410653

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	17617621
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004	view	5103212
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004	view	8791149

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	32499241
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004		view	39583199

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	678451
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000	view	7601907
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001	view	23413972
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	view	14067453
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	view	18818148
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000	view	8635488
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000	view	7437899
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	15728287
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000	view	13914593
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000	view	31986144
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001	view	964940358
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000	view	12707808
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	view	12714184

Errors

LJ__MD_414112407348_003

Model	Error Categories	Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000	other	view
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	other	view

Files

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

Download

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_000.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_000.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002 appear below.

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002.zip	Zip	Windows archive

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