Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001

Brandon Runnels; Daniel S. Karls; Claire Waters

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001
Description	Compute grain boundary energy relation for a Ni 112 STGB
Species The supported atomic species.	Ni
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 Claire Waters
Published on KIM	2022
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Runnels B, Karls DS, Waters C. Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_893686795562_001 [2] Runnels B, Karls DS, Waters C. 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_893686795562_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_fcc112_Ni__TE_893686795562_001
Citable Link	https://openkim.org/cite/TE_893686795562_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_fcc112_Ni__TE_893686795562_000

Models

EAM_CubicNaturalSpline__MD_853402641673_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)
EAM_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_004		view	33584084

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_MendelevKramerHao_2012_NiZr__MO_149104665840_005	view	129815618
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	view	105489227
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000	view	60478016
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000	view	79900620
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	58267653
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005	view	64104038

EAM_Dynamo__MD_120291908751_006

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_AcklandTichyVitek_1987_Ni__MO_977363131043_006	view	28478334
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_001	view	31096864
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_006	view	46151655
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_001	view	52800440
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_001	view	58330500
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_001	view	49121867
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_006	view	53460597
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_006	view	49179812
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_001	view	54383785
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_001	view	59376457
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_001	view	53738574
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001	view	53954698
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_001	view	75408446
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_001	view	34795976
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_001	view	32943843
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_001	view	52893013
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_006	view	51045954
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_006	view	49562965
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_006	view	62725393
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006 This Model has a disclaimer The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, "Development of an interatomic potential for the Ni-Al system," Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2): APB (111) 180 CSF (111) 229 SISF (111) 21 APB (100) 20	view	56301922
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001	view	49073725
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_001	view	56030964
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_004	view	50459920
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_001	view	100008641
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001	view	124422285
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_001	view	50324470

EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003		view	21277541

EMT_Asap__MD_128315414717_004

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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001		view	89513069

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_Ni__MO_700541006254_001	view	248416352
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001	view	357945938
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001	view	430287834
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_000	view	256604787
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000	view	268305026
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_001	view	489755906
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_001	view	343672514
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_001	view	69480599
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001	view	258974317
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001	view	224400772

MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002		view	69618012
MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000		view	605328449

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_Ni__MO_381861218831_004	view	225305028
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004	view	47059837
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004	view	127629727

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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000		view	54588236

Model	Error Categories	Link to Error page
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000	other	view
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	other	view
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000	other	view
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000	other	view

Model	Error Categories	Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002	other	view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	other	view
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002	other	view
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	other	view
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002	other	view
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002	other	view
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002	other	view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	other	view
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	other	view
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002	other	view
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002	other	view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	other	view
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001	other	view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	other	view
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002	other	view
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002	other	view
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002	other	view
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	other	view

Model	Error Categories	Link to Error page
SNAP_LiHuChen_2018_Ni__MO_913991514986_000	other	view
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000	other	view
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000	other	view
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000	other	view

Model	Error Categories	Link to Error page
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000	other	view
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000	other	view
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_001.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_001.zip	Zip	Windows archive

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_001

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