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ElasticConstantsCubic_bcc_Pd__TE_140814555761_006

Title
A single sentence description.
Elastic constants for bcc Pd at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc Pd, 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.
Pd
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 bcc Pd at zero temperature v006 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_140814555761_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_140814555761_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_Pd__TE_140814555761_006
Citable Link https://openkim.org/cite/TE_140814555761_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_Pd__TE_140814555761_005


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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)
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EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 view 15317
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 1791
EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 view 10250
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 view 55142
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_000 view 1791
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 view 6590
EAM_IMD__MD_113599595631_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)
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 2399
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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)
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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 7134
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_JeongLee_2020_PdC__MO_068985622065_002 view 15038
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 view 21792
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 view 18897
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 view 11927
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 view 21563
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 view 28933
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 16799
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 15088
MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 view 34086
MEAM_LAMMPS_LeeShimBaskes_2003_Pd__MO_307252285625_001 view 13218
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_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 view 42490


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