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VacancyFormationMigration_fcc_Al__TE_209799619356_001

Title
A single sentence description.
Vacancy formation and migration energy for fcc Al
Description Computes relaxed monovacancy formation and migration energy for fcc Al at zero temperature and zero pressure
Species
The supported atomic species.
Al
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 Al [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_209799619356_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_209799619356_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_Al__TE_209799619356_001
Citable Link https://openkim.org/cite/TE_209799619356_001
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
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_Al__TE_209799619356_000


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_ErcolessiAdams_1994_Al__MO_800509458712_002 view 1197953
EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 691002
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 1388483
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view 1004257
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 2017570
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 1841764
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 view 1612804
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 1418299
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 1569221
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 976429
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 1194566
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 1022000
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 1372286
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 956183
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 1200971
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view 864452
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 1246027
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 815642
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 1053362
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 1097093
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 5984316
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 view 1342617
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 1280187
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 991447
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 1202370
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 1367133
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 1005288
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000 view 1197217
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view 876599
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 1214959
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 932036
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 1058442
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 1262739
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 5658398
EAM_QuinticClampedSpline__MD_532469991695_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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 view 882857
EAM_QuinticHermiteSpline__MD_029719603993_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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 view 1023914
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_Al__MO_623376124862_001 view 2017570
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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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 5854449
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 view 1147523
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 2121816
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 3351500
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 1546840
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 view 3113264
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 2325303
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 887569
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 1061608
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 1152087
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 view 1363378
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 view 1140529
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 3570889
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001 view 3018146
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 4221915
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 4717086
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002 view 3752731
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 view 4057815
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 view 2332518
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 view 1256849
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 4508225
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 view 4146454
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 view 2373525
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 view 2886586
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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 2256247
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 1619283
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)
EAM_ErcolessiAdams_1994_Al__MO_324507536345_003 view 1513196
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 7886007
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 3759578
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001 view 39470380
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 23090849
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 10938828
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 8869871
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 7792288
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 28233683





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