Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001

Brandon Runnels; Daniel S. Karls; Claire Waters

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Ni__TE_457754988992_001

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001
Description	Compute grain boundary energy relation for a Ni 100 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 100 symmetric tilt grain boundary in fcc Ni v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_457754988992_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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_457754988992_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_fcc100_Ni__TE_457754988992_001
Citable Link	https://openkim.org/cite/TE_457754988992_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_fcc100_Ni__TE_457754988992_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	5159724

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_Mishin_2004_NiAl__MO_101214310689_005	view	9348514
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 This Model has a disclaimer This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.	view	7261933
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000	view	7390634
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000	view	12025513
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000	view	10465887
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	9638539
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005	view	9515691

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	4696918
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_001	view	5156883
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_001	view	5248023
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_006	view	7833420
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_001	view	8809964
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_001	view	8403594
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_001	view	7504225
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_006	view	9211080
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_006	view	8457175
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_001	view	8801877
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_001	view	8887632
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_001	view	8065525
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001	view	8163410
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_001	view	11567367
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_001	view	5282231
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_001	view	4888366
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_001	view	9483675
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_006	view	7692824
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_006	view	16413360
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_006	view	8860560
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_006	view	9039873
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_001	view	12803700
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	9076358
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001	view	8547838
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_001	view	8990536
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_004	view	7464913
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_001	view	16148760
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001	view	17811126
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_001	view	7461742

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_2006A_AlNiCo__MO_122703700223_003		view	43110994
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003		view	3787168

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_AlAgAuCuNiPdPt__MO_115316750986_001		view	19381030
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001		view	8031027

MEAM_LAMMPS__MD_249792265679_001

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_WuLeeSu_2017_NiFe__MO_321233176498_001		view	21793814

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_Ni__MO_700541006254_002	view	22467616
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	33837854
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002	view	22018843
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	view	40210634
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002	view	22125315
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002	view	38570837
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	view	32366880
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	view	46950501
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002	view	11002892
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002	view	39539169
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002	view	22098023
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001	view	21862929
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	view	24331576
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002	view	40474402
MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000	view	168761923
MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000 This Model has a disclaimer This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.	view	80964887
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002	view	46872435
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002	view	32595558
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002	view	7146002
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002	view	22339701
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	22412068

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	25478788
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004	view	7070631
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004	view	17867265

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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000	view	8450308
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000	view	18956502
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000	view	11104023

Errors

EAM_Dynamo__MD_120291908751_005

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_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000	other	view

EAM_Dynamo__MD_120291908751_006

Model	Error Categories	Link to Error page
EAM_Dynamo_BonnyTerentyevBakaev_2013_FeCuNiMn__MO_398449950394_000	other	view
EAM_Dynamo_DaramolaBonnyAdjanor_2022_FeNiCrMn__MO_591022523366_000	other	view
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_001	other	view
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_006	other	view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_006	other	view
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_001	other	view
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_001	other	view
EAM_Dynamo_VoterChen_1993_Ni__MO_071073566434_001	other	view
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_001	other	view
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_001	other	view
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_006	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_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002	other	view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	other	view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	other	view

SNAP__MD_536750310735_000

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

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001	other	view
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000	other	view
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000	other	view
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000	other	view

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