Vacancy formation and migration energy for fcc Ni

Junhao Li

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VacancyFormationMigration_fcc_Ni__TE_762881942024_001

Title A single sentence description.	Vacancy formation and migration energy for fcc Ni
Description	Computes relaxed monovacancy formation and migration energy for fcc Ni at zero temperature and zero pressure
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	Junhao Li
Maintainer	Daniel S. Karls
Developer	Junhao Li
Published on KIM	2023
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016 [2] Li J. Vacancy formation and migration energy for fcc Ni [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_762881942024_001 [3] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd [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_762881942024_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.	VacancyFormationMigration_fcc_Ni__TE_762881942024_001
Citable Link	https://openkim.org/cite/TE_762881942024_001
KIM Item Type	Test
Driver	VacancyFormationMigration__TD_554849987965_001
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt
KIM API Version	2.3.0
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	VacancyFormationMigration_fcc_Ni__TE_762881942024_000

Models

EAM_CubicNaturalSpline__MD_853402641673_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_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_003		view	1711088

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_AcklandTichyVitek_1987_Ni__MO_977363131043_005	view	930416
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000	view	1406225
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000	view	2173940
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005	view	1409464
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000	view	2155903
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	1601025
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	2473870
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	1972809
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	1878722
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	1722646
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	1655946
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	2059533
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	1770573
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	view	1940268
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000	view	2677946
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000	view	2122921
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000	view	1997913
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	1445833
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005	view	3381610
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005	view	3192995
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	view	1958305
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005	view	1746867
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	862538
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	1099964
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000	view	4283020
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 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	1955140
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000	view	1494349
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000	view	1835727
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000	view	1543159
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000	view	1547871
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003	view	1813052
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000	view	3234369
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000	view	2304469
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	943594
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	3122393
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005	view	1574154
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000	view	1848390

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	33468395
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003		view	4503292

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	2695394
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001		view	2073374

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	3570079
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	1528730
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002	view	1362053
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	view	1381489
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002	view	1721542
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002	view	1557000
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002	view	1367206
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	view	1321341
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	view	1641664
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002	view	5218221
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002	view	1531601
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002	view	1794132
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	view	1361169
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001	view	1483011
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	view	3972709
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002	view	1451355
MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000	view	4290890
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002	view	1524828
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002	view	1469097
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002	view	4026084
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002	view	1205241
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	1221511
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	1563699

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	3091546
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004	view	2523269
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004	view	2571711

SNAP__MD_536750310735_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)
SNAP_LiHuChen_2018_Ni__MO_913991514986_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	2768352
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 This Model has a disclaimer This potential is designed for Ni-Mo chemistries, including both the elementary and binary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	3882083
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	5756240

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	6947567
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000	view	8218625
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000	view	8066156
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001	view	7321043
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000	view	4768768
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000	view	12329446
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000	view	10576910
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	view	73315564

Errors

LJ__MD_414112407348_003

Model	Error Categories	Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003	other	view

SNAP__MD_536750310735_000

Model	Error Categories	Link to Error page
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000	other	view

Files

LICENSE
Makefile
dependencies.edn
descriptor.kim
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

Download

VacancyFormationMigration_fcc_Ni__TE_762881942024_001.txz	Tar+XZ	Linux and OS X archive
VacancyFormationMigration_fcc_Ni__TE_762881942024_001.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver VacancyFormationMigration__TD_554849987965_001 appear below.

VacancyFormationMigration__TD_554849987965_001.txz	Tar+XZ	Linux and OS X archive
VacancyFormationMigration__TD_554849987965_001.zip	Zip	Windows archive

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