Elastic constants for diamond Al at zero temperature v001

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ElasticConstantsCubic_diamond_Al__TE_677832100573_001

Title A single sentence description.	Elastic constants for diamond Al at zero temperature v001
Description	Given the zero-pressure, zero-temperature lattice constant of diamond Al, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
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.	Computer-generated

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Published on KIM	2019
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6 [2] Li J, Tadmor E. Elastic constants for diamond Al at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_677832100573_001 [3] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f [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_677832100573_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.	ElasticConstantsCubic_diamond_Al__TE_677832100573_001
Citable Link	https://openkim.org/cite/TE_677832100573_001
KIM Item Type	Test
Driver	ElasticConstantsCubic__TD_011862047401_006
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt
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.	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	ElasticConstantsCubic_diamond_Al__TE_677832100573_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	5534
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005	view	9213
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005	view	2975
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	3903
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000	view	7933

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	4894
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003		view	3807

LJ__MD_414112407348_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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	58188

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_PascuetFernandez_2015_Al__MO_315820974149_001		view	47512
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_001		view	83298

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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002	view	76197
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	view	43289
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002	view	88639
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002	view	45497
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	330924
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002	view	49767
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	view	82087
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002	view	48516
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	view	65596
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002	view	48516
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002	view	30664
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002	view	28485
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002	view	40898
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001	view	21294
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	view	26864
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001	view	70897
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002	view	66995
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002	view	36000

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	16142
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000		view	8945

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)
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000	view	30102
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	13552
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000	view	41426
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000	view	14363
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	19993
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000	view	10940
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000	view	11612
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000	view	9501

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_ErcolessiAdams_1994_Al__MO_123629422045_005	other	view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	other	view
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000	other	view
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000	other	view
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005	other	view
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000	other	view
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000	other	view
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000	other	view
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000	other	view
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000	other	view
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005	other	view
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005	other	view
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	other	view
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005	other	view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005	other	view
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005	other	view
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000	other	view
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000	other	view
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000	other	view
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000	other	view
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005	other	view
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005	other	view
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005	other	view
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000	other	view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000	other	view
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005	other	view
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005	other	view

EAM_IMD__MD_113599595631_003

Model	Error Categories	Link to Error page
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003	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

EMT_Asap__MD_128315414717_004

Model	Error Categories	Link to Error page
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001	other	view
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001	other	view

MEAM_LAMMPS__MD_249792265679_000

Model	Error Categories	Link to Error page
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000	other	view

MEAM_LAMMPS__MD_249792265679_001

Model	Error Categories	Link to Error page
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001	other	view
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001	other	view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000	other	view
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_001	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001	other	view
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002	other	view
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002	other	view

Morse_Shifted__MD_552566534109_004

Model	Error Categories	Link to Error page
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004	other	view
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004	other	view
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004	other	view

No Driver

Model	Error Categories	Link to Error page
EAM_ErcolessiAdams_1994_Al__MO_324507536345_003	other	view

Files

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

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ElasticConstantsCubic_diamond_Al__TE_677832100573_001.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsCubic_diamond_Al__TE_677832100573_001.zip	Zip	Windows archive

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ElasticConstantsCubic__TD_011862047401_006.txz	Tar+XZ	Linux and OS X archive
ElasticConstantsCubic__TD_011862047401_006.zip	Zip	Windows archive

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