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

Jump to: Models | Files | Wiki

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_001

There is a newer version of this item. See GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_003

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v001
Description	Compute grain boundary energy relation for a Al 100 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
Published on KIM	2019
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_918853243284_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_Al__TE_918853243284_001
Citable Link	https://openkim.org/cite/TE_918853243284_001
KIM Item Type	Test
Driver	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_001
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	2.0
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_Al__TE_918853243284_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	61367570
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005	view	21465579
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005	view	57721975
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000	view	98080705
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000	view	77819192
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005	view	62843958
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000	view	94400787
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	view	62577426
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005	view	118427213
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000	view	164504232
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005	view	92271119
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	view	96094604
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	view	96529910
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005	view	75696626
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	76271661
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	76237816
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000	view	93225895
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000	view	93209420
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000	view	103666784
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	62793159
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005	view	66857650
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	89008273
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000	view	102947064
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005	view	10784004
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000	view	288203456
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000	view	10910520
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005	view	95946143
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005	view	95345230

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	169606222
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003	view	153315760
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003	view	161645503

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	64298626

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	35310610
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001		view	28972309

Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_003	view	368795705
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003	view	150184772
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_003	view	211161534

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_002	view	87060847
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	99084424
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000	view	1133736608
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000	view	378233969
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	374273315
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000	view	267941623
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000	view	268568960

Errors

EAM_CubicNaturalSpline__MD_853402641673_002

Model	Error Categories	Link to Error page
EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_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

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000	other	view

Files

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

Download

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_001.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_001.zip	Zip	Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_001 appear below.

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_001.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_001.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.