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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_001

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001
Description Compute grain boundary energy relation for a Al 112 STGB
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 Brandon Runnels
Maintainer Brandon Runnels
Developer Brandon Runnels
Daniel S. Karls
Brendon Waters
Published on KIM 2022
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001. OpenKIM; 2022.

[2] 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_641102822364_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_Al__TE_641102822364_001
Citable Link https://openkim.org/cite/TE_641102822364_001
KIM Item TypeTest
DriverGrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.2
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_Al__TE_641102822364_000


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 22842242
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 77919762
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view 24601889
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 33339808
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 77231274
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 57540663
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 69243176
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 26490206
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 82151215
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 111294527
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 35019468
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 68258599
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 66529290
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view 30312464
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 63732213
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 55092228
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 66363579
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 64856597
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 view 107136314
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 44072351
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 25309387
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 64405233
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 69858313
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 55491038
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000 view 55311872
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view 162724148
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 62272716
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 66844872
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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)
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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 77327175
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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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_001 view 221680065
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MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_001 view 227209888
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_001 view 215555046
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_001 view 228333788
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001 view 238339233
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001 view 325612180
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_001 view 298440818
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_001 view 476484763
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_000 view 228560924
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 view 170788317
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000 view 187222101
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_001 view 251481937
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 view 209110046
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_001 view 324692941
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001 view 85637004
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 228725293
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 view 73920775
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 view 132961076
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 766911281
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 765851824
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 63269220
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