OpenKIM · EAM Dynamo MendelevHanSon 2007 VFe MO_249706810527_005 MO_249706810527

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EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005

Interatomic potential for Iron (Fe), Vanadium (V).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics (MD) simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials.
Species The supported atomic species.	Fe, V
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	The potential was developed to simulate radiation damage in V with small additions of Fe.
Content Origin	http://www.ctcms.nist.gov/potentials/Fe.html

Contributor	mendelev
Maintainer	mendelev
Creator
Publication Year	2018
Item Citation	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mendelev MI, Han S, Son W-joon, Ackland GJ, Srolovitz DJ. Simulation of the interaction between Fe impurities and point defects in V. Physical Review B. 2007Dec;76(21):214105. doi:10.1103/PhysRevB.76.214105 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005. OpenKIM; 2018. doi:10.25950/8b792449 [3] EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [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.	MO_249706810527_005
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.	EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005
DOI	10.25950/8b792449 https://doi.org/10.25950/8b792449 https://search.datacite.org/works/10.25950/8b792449
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_004

Verification Check Dashboard

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 1.95325e-07 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Fe

Species: V

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Fe

Species: V

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Fe

Species: V

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: V

Species: Fe

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Fe

Species: V

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: V

Species: Fe

Cubic Crystal Basic Properties Table

Species: Fe

Species: V

Tests

Disclaimer From Model Developer

The potential was developed to simulate radiation damage in V with small additions of Fe.

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime muliplied 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)
Cohesive energy versus lattice constant curve for bcc Fe v003	view	4478
Cohesive energy versus lattice constant curve for bcc V v003	view	4159
Cohesive energy versus lattice constant curve for diamond Fe v003	view	4670
Cohesive energy versus lattice constant curve for diamond V v003	view	4255
Cohesive energy versus lattice constant curve for fcc Fe v003	view	4287
Cohesive energy versus lattice constant curve for fcc V v003	view	4574
Cohesive energy versus lattice constant curve for sc Fe v003	view	4191
Cohesive energy versus lattice constant curve for sc V v003	view	4063

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators:
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime muliplied 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)
Elastic constants for bcc Fe at zero temperature v006	view	2111
Elastic constants for bcc V at zero temperature v006	view	4127
Elastic constants for diamond V at zero temperature v001	view	7325
Elastic constants for fcc Fe at zero temperature v006	view	6078
Elastic constants for fcc V at zero temperature v006	view	6494
Elastic constants for sc Fe at zero temperature v006	view	3711
Elastic constants for sc V at zero temperature v006	view	2111

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators:
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime muliplied 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)
Elastic constants for hcp Fe at zero temperature v004		view	1560
Elastic constants for hcp V at zero temperature v004		view	1560

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators:
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

Test	Link to Test Results page	Benchmark time Usertime muliplied 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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v000	view	1496791
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000	view	4225978
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000	view	2008723
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000	view	8909469
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000	view	4776133
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000	view	50554589
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000	view	33966420
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000	view	108682736

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime muliplied 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)
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	2143
Equilibrium zero-temperature lattice constant for bcc V v007	view	2783
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	3423
Equilibrium zero-temperature lattice constant for diamond V v007	view	4031
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	4095
Equilibrium zero-temperature lattice constant for fcc V v007	view	2655
Equilibrium zero-temperature lattice constant for sc Fe v007	view	2495
Equilibrium zero-temperature lattice constant for sc V v007	view	2591

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime muliplied 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)
Equilibrium lattice constants for hcp Fe v005		view	35306
Equilibrium lattice constants for hcp V v005		view	20057

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Linear thermal expansion coefficient of cubic crystal structures v001

Creators:
Contributor: Mwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime muliplied 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)
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001		view	5202179
Linear thermal expansion coefficient of bcc V at 293.15 K under a pressure of 0 MPa v001		view	7658263

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators:
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime muliplied 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)
Broken-bond fit of high-symmetry surface energies in bcc Fe v004		view	16282
Broken-bond fit of high-symmetry surface energies in bcc V v004		view	17690

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond Fe at zero temperature v001	other	view

Files

CMakeLists.txt
LICENSE.CDDL
V-Fe.eam.fs
kimprovenance.edn
kimspec.edn

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Wiki

**Notes:**

The following potentials share identical (or approximately identical) Fe-Fe interactions with this potential:

* [EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005](https://openkim.org/cite/MO_884343146310_005)
* [EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005](https://openkim.org/cite/MO_143977152728_005)
* [EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005](https://openkim.org/cite/MO_577453891941_005)

**Data used in fitting:**

* V-V
    * Lattice constant and elastic constants (C$$_{11}$$, C$$_{12}$$, and C$$_{44}$$) of bcc V
    * Relaxed monovacancy formation energy in bcc V
    * <100>, <110>, and <111>, crowdion, and octahedral self-interstitials in bcc V
    * Lattice constant of fcc V
    * Difference in cohesive energy between bcc and fcc V

* Fe-Fe
    * See [EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005](https://openkim.org/cite/MO_884343146310_005)

* Al-Fe
    * Lattice constant of bcc V
    * Lattice constant of bcc Fe
    * Relaxed formation energy and lattice constant resulting from a single Fe substitutional impurity in a 16-atom supercell of bcc V
    * Interaction energy of a monovacancy in bcc V with a single Fe substitutional impurity.  A 128-atom bcc V supercell was initially formed (4 x 4 x 4 conventional unit cells at the equilibrium lattice constant for bcc V) and a vacancy was introduced.  The Fe substitutional impurity was placed at a nearest-neighbor site relative to the monovacancy.  Overall, the supercell thus contained 126 V atoms and 1 Fe atom.
    * Mixed [001], [011], and [111] dumbbell interstitials in a 128-atom (4 x 4 x 4) bcc V supercell.  This means that 128 V atoms and 1 Fe atom was present in each case.

EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Disclaimer From Model Developer

Errors

Files

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Wiki