Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001

Brandon Runnels; Daniel S. Karls; Brendon Waters

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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] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_641102822364_001 [2] Runnels B, Karls DS, Waters B. 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 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_fcc112_Al__TE_641102822364_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_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 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	63732213
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	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 This Model has a disclaimer This model was developed as a prototype case for the Gibbs-Duhem protocol for optimizing melting points. As such, the melting point was the primary metric for its development. We have shown that the modifications to the original Mei-Davenport potential that we used to optimize T_m did not change the quality of the potential with respect to elastic constants, density, etc., but no systematic study of other properties was performed.	view	44072351
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005	view	25309387
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 This Model has a disclaimer Model was fit to room temperature properties and extrapolated, classical (i.e. non-quantum) low temperature properties. The intended application is for shock compression simulations, but validation against shock pressure conditions is limited. The model appears to provide accurate results in the elastic shock regime (i.e. pressure ~ 5 to 10 GPa), as documented in the paper by Zimmerman, Winey and Gupta (Phys. Rev. B, 2011). Behavior at higher pressures and in the elastic-plastic regime is unknown.	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_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	71513062
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

EAM_IMD__MD_113599595631_003

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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003	view	97292704
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003	view	107709967
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003	view	76963810

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
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001		view	76828475

MEAM_LAMMPS__MD_249792265679_001

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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_001	view	221680065
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001	view	504928518
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__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_LeeLee_2010_FeAl__MO_332211522050_002		view	38168272
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002		view	51856684

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_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	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
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	65827048
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	57603280

Errors

EAM_CubicNaturalSpline__MD_853402641673_002

Model	Error Categories	Link to Error page
EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002	other	view

EAM_Dynamo__MD_120291908751_005

Model	Error Categories	Link to Error page
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000	other	view
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000	other	view

EAM_QuinticClampedSpline__MD_532469991695_003

Model	Error Categories	Link to Error page
EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002	other	view

EAM_QuinticHermiteSpline__MD_029719603993_003

Model	Error Categories	Link to Error page
EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002	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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002	other	view
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	other	view
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002	other	view
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002	other	view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	other	view
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002	other	view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	other	view
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002	other	view
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	other	view
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002	other	view
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002	other	view
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002	other	view
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001	other	view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	other	view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	other	view
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002	other	view
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002	other	view
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001	other	view
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002	other	view

Files

LICENSE
LICENSE.CDDL
Makefile
README.txt
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_001.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_001.zip	Zip	Windows archive

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.zip	Zip	Windows archive

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