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ElasticConstantsHexagonal_hcp_Ti__TE_148372627069_004

Title
A single sentence description.
Elastic constants for hcp Ti at zero temperature v004
Description Given the zero-pressure, zero-temperature lattice constants of hcp 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 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 Ti at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_148372627069_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_148372627069_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_Ti__TE_148372627069_004
Citable Link https://openkim.org/cite/TE_148372627069_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_Ti__TE_148372627069_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_Ackland_1992_Ti__MO_748534961139_005 view 1655
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 1974
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 1592
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 view 1783
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 1878
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 7672
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_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2961


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
Model Error Categories Link to Error page
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001 other view

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_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_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 other view
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_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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ElasticConstantsHexagonal__TD_612503193866_004.zip Zip Windows archive
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