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ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_004

Title
A single sentence description.
Elastic constants for hcp Ni at zero temperature v004
Description Given the zero-pressure, zero-temperature lattice constants of hcp Ni, 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.
Ni
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor Junhao Li
Maintainer Junhao Li
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. Elastic constants for hcp Ni at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_097694939436_004

[3] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746

[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_097694939436_004
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.
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_004
Citable Link https://openkim.org/cite/TE_097694939436_004
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_004
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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 ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003


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_AcklandTichyVitek_1987_Ni__MO_977363131043_005 view 1528
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 view 1528
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 view 1528
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 2069
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 2006
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 2133
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 1942
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000 view 1942
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 view 1846
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 view 1815
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 2133
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 2133
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 view 1592
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 1751
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 2006
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 2006
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 2101
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 1910
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 view 1624
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 2674
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 view 2165
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 view 1528
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000 view 1528
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 1655
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 1910
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 view 31390
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_003 view 3629
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_003 view 1751
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_003 view 2165
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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 view 2292
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 view 1560
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 view 1783
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 view 1751


EAM_CubicNaturalSpline__MD_853402641673_002
Model Error Categories Link to Error page
EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003 other view

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 other view
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 other view
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 other view
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 other view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 other view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 other view
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 other view
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000 other view
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 other view
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 other view
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 other view
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000 other view
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 other view

MEAM_LAMMPS__MD_249792265679_001
Model Error Categories Link to Error page
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_000 other view

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 other view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 other view
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 other view
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 other view
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 other view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 other view
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 other view
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 other view
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 other view
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 other view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 other view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 other view
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 other view
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 other view
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 other view
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 other view
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002 other view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 other view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 other view

Morse_Shifted__MD_552566534109_004

SNAP__MD_536750310735_000

No Driver




This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsHexagonal__TD_612503193866_004 appear below.


ElasticConstantsHexagonal__TD_612503193866_004.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_004.zip Zip Windows archive
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