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ElasticConstantsCubic_bcc_Ti__TE_530002460811_006

Title
A single sentence description.
Elastic constants for bcc Ti at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc 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 tadmor
Maintainer tadmor
Author Junhao Li and Ellad Tadmor
Publication Year 2019
Item Citation

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 bcc Ti at zero temperature v006. OpenKIM; 2019.

[3] Li J, Tadmor E. 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_530002460811_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_bcc_Ti__TE_530002460811_006
Citable Link https://openkim.org/cite/TE_530002460811_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_bcc_Ti__TE_530002460811_005


Models

EAM_Dynamo__MD_120291908751_005
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 4127
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 5694
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 1823
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 view 1408
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 4414
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 5214
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 3103
Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000 view 3167
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2591
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 2175
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 2367
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 2207





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