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Vacancy formation and migration energy for hcp Y
Description Computes relaxed monovacancy formation and migration energy for hcp Y at zero temperature and zero pressure
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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 hcp Y [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_228784635023_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
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Citable Link https://openkim.org/cite/TE_228784635023_001
KIM Item TypeTest
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.
Programming Language(s)
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100.00% Python
Previous Version VacancyFormationMigration_hcp_Y__TE_228784635023_000

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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 view 2313524
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 view 1420728
MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 view 1032012

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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