Jump to: Models | Files | Wiki

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 tadmor
Maintainer tadmor
Creator
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] Elastic constants for diamond Ti at zero temperature v001. OpenKIM; 2019.

[3] 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


Models

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 49071
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 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





Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsCubic__TD_011862047401_006 appear below.


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

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content