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ElasticConstantsCubic_sc_Ti__TE_457585945605_006

Title
A single sentence description.
Elastic constants for sc Ti at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of sc Ti, 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.
Ti
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 sc Ti at zero temperature v006 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_457585945605_006

[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_457585945605_006
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_sc_Ti__TE_457585945605_006
Citable Link https://openkim.org/cite/TE_457585945605_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_sc_Ti__TE_457585945605_005


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_Ackland_1992_Ti__MO_748534961139_005 view 6110
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 1695
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 view 7268
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 16600
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 14889
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 1887
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 view 1727
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 1663
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 4159
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 39755
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 view 23853
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 58423
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 13944
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 29006
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 27471
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 19554
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 25551
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 25178
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 view 33276
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 view 12910
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 view 29006
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 21006
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 40371
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 34528
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 19027
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 34749
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 28491
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 31730
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 4659
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 11219
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 13059
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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 2463
Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000 view 2399
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2399
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 8541
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 2399


MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
MSMEAM_Gibson_Ti__MO_309653492217_000 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive
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