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

Brandon Runnels; Daniel S. Karls; Claire Waters

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Cu__TE_529988253259_001

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001
Description	Compute grain boundary energy relation for a Cu 100 STGB
Species The supported atomic species.	Cu
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 Cu v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_529988253259_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_529988253259_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_Cu__TE_529988253259_001
Citable Link	https://openkim.org/cite/TE_529988253259_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_Cu__TE_529988253259_000

Models

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_Cu__MO_179025990738_005	view	3589780
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000	view	10314032
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	view	5163267
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005	view	10375379
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005	view	10992184
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005	view	12793092

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_1987v2_Cu__MO_762798677854_001	view	4362082
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_001	view	4154522
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_001	view	5171734
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_006	view	5813152
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006	view	8754969
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_001	view	9812436
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_001	view	9857042
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_001	view	10721640
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_001	view	4302962
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_005	view	4845245
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_001	view	6590738
EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_006	view	7504832
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_006 This Model has a disclaimer The potential was designed to simulate solidification in Cu. For simulation of solid properties, the version published in [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ] is better for this purpose. Other versions of this potentials with different SFE and USFE were published in: [M.I. Mendelev and A.H. King, Phil. Mag. 93, 1268-1278 (2013), KIM item https://doi.org/10.25950/34748b8d ], [V. Borovikov, M.I. Mendelev, A.H. King and R. LeSar, MSMSE 23, 055003 (2015)] and [V. Borovikov, M.I. Mendelev and A.H. King, MSMSE 24, 085017 (2016) KIM item https://doi.org/10.25950/e49bf93d ].	view	7391040
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_006 This Model has a disclaimer The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy. Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000.	view	13329126
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_001	view	13383013
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_006	view	6556148
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_006	view	9595933
EAM_Dynamo_VoterChen_1993_Cu__MO_808763161866_001	view	5473839
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_006	view	7848001
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001	view	17948929
EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_001	view	9325202
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Cu__MO_759493141826_001	view	7347889
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_001	view	7879235
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_001	view	9244985
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_001	view	15814491

EMT_Asap__MD_128315414717_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)
EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001	view	13070426
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001	view	13218115
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001	view	19604737
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001	view	7815338

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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002	view	36552306
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002	view	11012629
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002	view	20912619
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	39303678
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002	view	17169402
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002	view	21765836
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001	view	21850119
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002	view	10403476
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	view	10886623
MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_001	view	10873206
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002	view	10987475
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002	view	38638917
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	186523539
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002	view	6468003
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002	view	21409133
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002	view	10035494
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002	view	38018684
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002	view	21436276

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_Cu__MO_151002396060_004	view	31746612
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004	view	7318774
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004	view	19268282

SNAP__MD_536750310735_000

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)
SNAP_LiHuChen_2018_Cu__MO_529419924683_000 This Model has a disclaimer This potential is designed for Cu 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	259712302
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 This Model has a disclaimer This potential is designed for Cu 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	165254611

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)
EAM_Mendelev_2019_CuZr__MO_945018740343_000	view	21029663
EAM_NN_Johnson_1988_Cu__MO_887933271505_003	view	2105449
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	9088267
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000	view	14003724

Errors

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000	other	view
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000	other	view
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004	other	view

EAM_Dynamo__MD_120291908751_006

Model	Error Categories	Link to Error page
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_006	other	view
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_006	other	view
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_006	other	view
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_006	other	view

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_2019_Cu__MO_931672895580_000	other	view

Files

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