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ElasticConstantsCubic_diamond_Ti__TE_528940095865_001

Title
A single sentence description.
Elastic constants for diamond Ti at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond 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 diamond Ti at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_528940095865_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_528940095865_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_Ti__TE_528940095865_001
Citable Link https://openkim.org/cite/TE_528940095865_001
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_diamond_Ti__TE_528940095865_000


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_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 53102
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 49071
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_SunRamachandranWick_2018_TiAl__MO_022920256108_001 view 103498
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_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 222900
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 47117
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 18905
Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000 view 41074
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 15707
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 15643
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 36979


EAM_Dynamo__MD_120291908751_005

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

MEAM_LAMMPS__MD_249792265679_001

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 other view
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 other view
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 other view
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 other view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_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_KimLee_2008_TiC__MO_134206624109_002 other view
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 other view
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 other view
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 other view
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 other view
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 other view
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 other view
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 other view
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 other view

Tersoff_LAMMPS__MD_077075034781_005

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




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