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VacancyFormationMigration_fcc_Ni__TE_762881942024_001

Title
A single sentence description.
Vacancy formation and migration energy for fcc Ni
Description Computes relaxed monovacancy formation and migration energy for fcc Ni at zero temperature and zero pressure
Species
The supported atomic species.
Ni
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Junhao Li
Maintainer Daniel S. Karls
Developer Junhao Li
Published on KIM 2023
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016

[2] Li J. Vacancy formation and migration energy for fcc Ni [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_762881942024_001

[3] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd

[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_762881942024_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.
VacancyFormationMigration_fcc_Ni__TE_762881942024_001
Citable Link https://openkim.org/cite/TE_762881942024_001
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
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 VacancyFormationMigration_fcc_Ni__TE_762881942024_000


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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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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_Mishin_2004_NiAl__MO_101214310689_005 view 1958305
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 view 1746867
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 862538
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EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 3234369
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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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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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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_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 view 3570079
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MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 1557000
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 1367206
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 1321341
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MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 view 1794132
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 view 1361169
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001 view 1483011
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 3972709
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 1451355
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 view 1524828
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 1469097
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 view 4026084
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002 view 1205241
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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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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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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)
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This Test requires a Test Driver. Archives for the Test Driver VacancyFormationMigration__TD_554849987965_001 appear below.


VacancyFormationMigration__TD_554849987965_001.txz Tar+XZ Linux and OS X archive
VacancyFormationMigration__TD_554849987965_001.zip Zip Windows archive
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