FeCuNi potential to model reactor pressure vessel steels

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EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004

There is a newer version of this item. See EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005

Interatomic potential for Copper (Cu), Iron (Fe), Nickel (Ni).
Use this Potential

Title A single sentence description.	FeCuNi potential to model reactor pressure vessel steels
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.	Ternary FeCuNi EAM-type potential. The fitting was focussed on solute-point defect interaction in the bcc Fe matrix. With respect to thermodynamics the following was accounted for: experimentally observed intermetallic compounds in the FeNi alloys, the Cu solubility in the FeCu binary and the CuNi miscibility gap. The potential is designed to model radiation damage in the FeCuNi model alloy which represents reactor pressure vessel steels. FeNi cross potential is taken from [Bonny et. al., Modelling Simul. Mater. Sci. Eng. 17 (2009) 025010]. FeCu cross potential is taken from [Pasianot and Malerba, J. Nucl. Mater. 360 (2007) 118]. Fe potential is taken from [Mendelev et al., Philos. Mag. 83 (2003) 3977]. Ni potential is taken from [Voter and Chen, Mater. Res. Soc. Symp. Proc. 82 (1987) 175]. Cu potential is taken from [Mishin et al., Phys. Rev. B 63 (2001) 224106].
Species The supported atomic species.	Cu, Fe, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	The potential is stiffened.
Content Origin	http://www.ctcms.nist.gov/potentials/Fe.html

Contributor	Giovanni Bonny
Maintainer	Giovanni Bonny
Published on KIM	2018
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_469343973171_004
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_Bonny_Pasianot_FeCuNi__MO_469343973171_004
Citable Link	https://openkim.org/cite/MO_469343973171_004
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_004
Driver	EAM_Dynamo__MD_120291908751_004
KIM API Version	1.6

Previous Version	EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_003

Verification Check Dashboard

(Click here to learn more about Verification Checks)

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 configrations.	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
F The letter grade F was assigned because the normalized error in the computation was 7.14902e-01 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
F The model is C^-1 continuous. This means that the model has discontinuous energy.	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

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Cu

Species: Fe

Species: Ni

Tests

Disclaimer From Model Developer

The potential is stiffened.

CohesiveEnergyVsLatticeConstant__TD_554653289799_001

Cohesive energy versus lattice constant curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

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 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)
Cohesive energy versus lattice constant curve for bcc Copper	view	3158
Cohesive energy versus lattice constant curve for bcc Iron	view	3481
Cohesive energy versus lattice constant curve for bcc Nickel	view	3338
Cohesive energy versus lattice constant curve for diamond Copper	view	3266
Cohesive energy versus lattice constant curve for diamond Iron	view	3302
Cohesive energy versus lattice constant curve for diamond Nickel	view	3589
Cohesive energy versus lattice constant curve for fcc Copper	view	3122
Cohesive energy versus lattice constant curve for fcc Iron	view	3338
Cohesive energy versus lattice constant curve for fcc Nickel	view	3086
Cohesive energy versus lattice constant curve for sc Copper	view	3517
Cohesive energy versus lattice constant curve for sc Iron	view	3230
Cohesive energy versus lattice constant curve for sc Nickel	view	3302

ElasticConstantsCubic__TD_011862047401_003

Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.

Test	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)
Elastic constants for bcc Cu at zero temperature	view	1328
Elastic constants for bcc Fe at zero temperature	view	1364
Elastic constants for bcc Ni at zero temperature	view	1507
Elastic constants for fcc Cu at zero temperature	view	1723
Elastic constants for fcc Fe at zero temperature	view	1579
Elastic constants for fcc Ni at zero temperature	view	1400
Elastic constants for sc Cu at zero temperature	view	1292
Elastic constants for sc Fe at zero temperature	view	1687
Elastic constants for sc Ni at zero temperature	view	1723

ElasticConstantsHexagonal__TD_612503193866_002

Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.

Test	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)
Elastic constants for hcp Cu at zero temperature	view	1723
Elastic constants for hcp Fe at zero temperature	view	1687
Elastic constants for hcp Ni at zero temperature	view	1507

LatticeConstantCubicEnergy__TD_475411767977_004

Equilibrium lattice constants for bulk cubic structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

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

Test	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)
Equilibrium zero-temperature lattice constant for bcc Cu	view	718
Equilibrium zero-temperature lattice constant for bcc Fe	view	718
Equilibrium zero-temperature lattice constant for bcc Ni	view	861
Equilibrium zero-temperature lattice constant for diamond Cu	view	933
Equilibrium zero-temperature lattice constant for diamond Fe	view	754
Equilibrium zero-temperature lattice constant for diamond Ni	view	754
Equilibrium zero-temperature lattice constant for fcc Cu	view	1005
Equilibrium zero-temperature lattice constant for fcc Fe	view	790
Equilibrium zero-temperature lattice constant for fcc Ni	view	790
Equilibrium zero-temperature lattice constant for sc Cu	view	718
Equilibrium zero-temperature lattice constant for sc Fe	view	790
Equilibrium zero-temperature lattice constant for sc Ni	view	754

LatticeConstantHexagonalEnergy__TD_942334626465_003

Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.

Test	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)
Equilibrium lattice constants for hcp Cu	view	6962
Equilibrium lattice constants for hcp Fe	view	6998
Equilibrium lattice constants for hcp Ni	view	6998

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

Cohesive energy versus shear parameter relation for a cubic crystal

Creators: Jiadi Fan
Contributor: Jiadi
Publication Year: 2016
DOI: https://doi.org/

This test driver is used to test lattice invariance shear in a cubic crystal based on cb-kim code. Initial guess of lattice parameter, shear direction vector, shear plane normal vector, relaxation optional key need to be set as input. The output will be first PK stress, stiffness matrix, cohesive energy, and displacement of shuffle (if relaxation optional key is true)

Test	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)
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for bcc Cu		view	3015
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for fcc Cu		view	2117

LinearThermalExpansionCoeffCubic__TD_522633393614_000

Linear thermal expansion coefficient of a cubic crystal structure at a given temperature and pressure v000

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2016
DOI: https://doi.org/

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

Test	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)
Linear thermal expansion coefficient of bcc Fe at room temperature under zero pressure	view	9353750
Linear thermal expansion coefficient of fcc Cu at room temperature under zero pressure	view	5640566
Linear thermal expansion coefficient of fcc Ni at room temperature under zero pressure	view	3942407

PhononDispersionCurve__TD_530195868545_002

Phonon dispersion relations for fcc lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

Test	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)
Phonon dispersion relations for fcc Cu		view	99592
Phonon dispersion relations for fcc Ni		view	110933

StackingFaultFccCrystal__TD_228501831190_000

Stacking and twinning fault energies for FCC crystals

Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2018
DOI: https://doi.org/

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

Test	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)
Stacking and twinning fault energies for fcc Cu		view	5426345
Stacking and twinning fault energies for fcc Ni		view	6080673

SurfaceTest__TD_955413365818_002

Broken-bond fit of high-symmetry surface energies in cubic crystal lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/

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 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	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)
Broken-bond fit of high-symmetry surface energies in bcc Fe	view	24907
Broken-bond fit of high-symmetry surface energies in fcc Cu	view	57028
Broken-bond fit of high-symmetry surface energies in fcc Ni	view	60724

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	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)
Monovacancy formation energy and relaxation volume for bcc Fe	view	290701
Monovacancy formation energy and relaxation volume for fcc Cu	view	258975
Monovacancy formation energy and relaxation volume for fcc Ni	view	326410

VacancyFormationMigration__TD_554849987965_000

Vacancy formation and migration energies for cubic and hcp monoatomic crystals

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	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)
Vacancy formation and migration energy for bcc Fe	view	417856
Vacancy formation and migration energy for fcc Cu	view	220789
Vacancy formation and migration energy for fcc Ni	view	223230

Errors

ElasticConstantsFirstStrainGradient__TD_361847723785_000

Test	Error Categories	Link to Error page
Classical and first strain gradient elastic constants for bcc iron	other	view
Classical and first strain gradient elastic constants for bcc iron	other	view
Classical and first strain gradient elastic constants for fcc copper	other	view

Files

FeCuNi.eam.alloy
LICENSE.CDDL
Makefile
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004.txz	Tar+XZ	Linux and OS X archive
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This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_004 appear below.

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EAM_Dynamo__MD_120291908751_004.zip	Zip	Windows archive

Wiki

The Fe-Fe interactions in this potential are based upon those of  [EAM_Dynamo_Mendelev_Han_Fe_2__MO_769582363439_004](https://openkim.org/cite/MO_769582363439_004) and are identical to those of [EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004](https://openkim.org/cite/MO_267721408934_004).  However, as Bonny *et al.* point out, there are two transformations in the EAM paradigm that leave the total energy invariant:

$$
\begin{align}
\hat{T_1} &= \begin{cases}
                         \varphi(r) \rightarrow S \varphi(r)\\
                         F(\rho) \rightarrow F(\rho/S)
                     \end{cases}\\
\hat{T_2} &= \begin{cases}
                         F(\rho) \rightarrow F(\rho) + C \rho\\
                         V(r) \rightarrow V(r) - 2 C \varphi(r)\\
                     \end{cases}
\end{align}
$$

where $$C$$ and $$S$$ are arbitrary constants.  Therefore, the final EAM functions used by the authors is obtained by the following modifications to arrive at an "effective" set of interactions (denoted with the superscript 'eff'):

$$
\begin{align}
V^\mathrm{eff}(r) &= V(r) - 2 C \varphi(r)\\
\varphi^\mathrm{eff} &= S \varphi(r)\\
F^\mathrm{eff} &= F(\rho/S) + C/S\rho
\end{align}
$$

The values of these constants used by the authors to modify EAM_Dynamo_Mendelev_Han_Fe_2__MO_769582363439_004 to describe interactions in pure Fe are $$C$$ = 0.116093429 and $$S$$ = 0.0380008812.  For pure Ni interactions, the authors modify the Voter--Chen potential [1] using the above transformations with $$C$$ = −24.3575774 and $$S$$ = 2.92527845.  For pure Cu interactions, the authors modify the potential of Mishin *et al.* [2] using $$C$$=-0.00195739344 and $$S$$=0.998555148.  For details on how the cross-interactions (Fe-Cu, Fe-Ni, and Cu-Ni) were fit, please see the source article.

[1] Voter A F and Chen S P, *Mater. Res. Soc. Symp. Proc.* 82 (1987), pp. 175.
[2] Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter and J.D. Kress, Phys. Rev. B 63 (2001) p.224106.

**Source citation DOI:**

* G. Bonny, R.C. Pasianot, N. Castin and L. Malerba, Philos. Mag. 89 (2009) 3531
    - http://dx.doi.org/10.1080/14786430903299824

Wiki Contributors

2018-05-18T16:51:59.624173	karls

EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

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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Download Dependency

Wiki