Elastic constants for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d at zero temperature and pressure v001

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ElasticConstantsCrystal_AB2_cF24_227_a_d_CrFe__TE_732082354264_001

Title A single sentence description.	Elastic constants for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d at zero temperature and pressure v001
Description	Given the zero-pressure, zero-temperature structure of CrFe in AFLOW crystal prototype AB2_cF24_227_a_d, this Test computes the corresponding elastic constants using numerical differentiation. By default, the Hessian of the energy w.r.t. strain is used, but depending on the computed uncertainty and material symmetry violation, the Jacobian of the stress w.r.t. strain may be used instead.
Species The supported atomic species.	Cr, Fe
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer generated

Contributor	I Nikiforov
Maintainer	I Nikiforov
Published on KIM	2025
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Elastic constants for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d at zero temperature and pressure v001 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_732082354264_001 [2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v001. OpenKIM; 2025. doi:10.25950/922d328f [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_732082354264_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.	ElasticConstantsCrystal_AB2_cF24_227_a_d_CrFe__TE_732082354264_001
Citable Link	https://openkim.org/cite/TE_732082354264_001
KIM Item Type	Test
Driver	ElasticConstantsCrystal__TD_034002468289_001
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt
KIM API Version	2.4
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	ElasticConstantsCrystal_AB2_cF24_227_a_d_CrFe__TE_732082354264_000

Models

EAM_Dynamo__MD_120291908751_006

Model	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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_001	view	397188
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_001	view	604319
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_001	view	609900
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_001	view	448287
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001	view	611460
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_001	view	848460
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_001	view	414444

MEAM_LAMMPS__MD_249792265679_002

Model	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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	863886
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001	view	652140
MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000 This Model has a disclaimer This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.	view	1515780

No Driver

Model	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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001	view	2086560
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000	view	1550040
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001	view	2268292

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