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EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005

Title
A single sentence description.
Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Fe-P system developed by Ackland et al. (2004) v000
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.
Finnis-Sinclair potential for the Fe-P system developed by Ackland et al. (2004) in EAM format based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.
Species
The supported atomic species.
Fe, P
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
The potential was developed specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms.
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-P)
Content Other Locations http://homepages.ed.ac.uk/graeme/moldy/moldy.html
Contributor mendelev
Maintainer mendelev
Author Mikhail I. Mendelev
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Ackland GJ, Mendelev MI, Srolovitz DJ, Han S, Barashev AV (2004) Development of an interatomic potential for phosphorus impurities in α-iron. Journal of Physics: Condensed Matter 16(27):S2629. doi:10.1088/0953-8984/16/27/003

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_884343146310_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_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005
DOI 10.25950/cf64bcf2
https://doi.org/10.25950/cf64bcf2
https://search.datacite.org/works/10.25950/cf64bcf2
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver EAM_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.0
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_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_004

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P 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 vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P 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 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 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

Visualizers (in-page)


BCC Lattice Constant

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: P

Click on any thumbnail to get a full size image.



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: P

Click on any thumbnail to get a full size image.



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: P

Click on any thumbnail to get a full size image.



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: P

Click on any thumbnail to get a full size image.



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: Fe
Species: P

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Fe

Species: P



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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 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)
CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_002 view 4655
CohesiveEnergyVsLatticeConstant_bcc_P__TE_061019313203_002 view 4728
CohesiveEnergyVsLatticeConstant_diamond_Fe__TE_747158614799_002 view 4362
CohesiveEnergyVsLatticeConstant_diamond_P__TE_873533927527_002 view 3555
CohesiveEnergyVsLatticeConstant_fcc_Fe__TE_431563044903_002 view 4948
CohesiveEnergyVsLatticeConstant_fcc_P__TE_280916163737_002 view 5425
CohesiveEnergyVsLatticeConstant_sc_Fe__TE_418244980127_002 view 5278
CohesiveEnergyVsLatticeConstant_sc_P__TE_721338325990_002 view 5425
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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)
ElasticConstantsCubic_bcc_Fe__TE_740506315238_004 view 3042
ElasticConstantsCubic_bcc_P__TE_423598108018_004 view 2676
ElasticConstantsCubic_fcc_Fe__TE_943136713920_004 view 4325
ElasticConstantsCubic_fcc_P__TE_329109115138_004 view 3262
ElasticConstantsCubic_sc_Fe__TE_828391579283_004 view 3262
ElasticConstantsCubic_sc_P__TE_446564879193_004 view 3152
ElasticConstantsHexagonal__TD_612503193866_003
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)
ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_003 view 2969
ElasticConstantsHexagonal_hcp_P__TE_148373543179_003 view 3299
LatticeConstantCubicEnergy__TD_475411767977_005
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
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)
LatticeConstantCubicEnergy_bcc_Fe__TE_727622321684_005 view 1320
LatticeConstantCubicEnergy_bcc_P__TE_758553526818_005 view 1503
LatticeConstantCubicEnergy_diamond_Fe__TE_099190649546_005 view 1649
LatticeConstantCubicEnergy_diamond_P__TE_222583751475_005 view 1393
LatticeConstantCubicEnergy_fcc_Fe__TE_342002765394_005 view 1723
LatticeConstantCubicEnergy_fcc_P__TE_810163001739_005 view 1356
LatticeConstantCubicEnergy_sc_Fe__TE_839734634070_005 view 1613
LatticeConstantCubicEnergy_sc_P__TE_291486987207_005 view 1503
LatticeConstantHexagonalEnergy__TD_942334626465_004
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)
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_004 view 13782
LatticeConstantHexagonalEnergy_hcp_P__TE_419634082501_004 view 10043
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
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)
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003 view 10815


Errors

  • No Errors associated with this Model




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