Jump to: Tests | Visualizers | Files | Wiki

Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002

Title
A single sentence description.
Morse effective interaction potential for the AuCd shape-memory alloy developed by Guthikonda and Elliott (2011) v002
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.
A parameterization for the AuCd shape-memory alloy based on an effective interaction potential (EIP), which has an explicit dependence on temperature. In particular, the Morse pair potential is used and its adjustable coefficients are taken to be temperature dependent. An extensive exploration of the Morse pair potential is performed to identify an appropriate functional form for the temperature dependence of the potential parameters. A fitting procedure is developed for the EIPs that matches, at suitable temperatures, the stress-free equilibrium lattice parameters, instantaneous bulk moduli, cohesive energies, thermal expansion coefficients, and heat capacities of FCC Au, HCP Cd, and the B2 cubic austenite phase of the Au-47.5at%Cd alloy. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.
Species
The supported atomic species.
Au, Cd
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Guthikonda VS, Elliott RS (2009) An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics 21(4):269–295. doi:10.1007/s00161-009-0109-1

Guthikonda VS, Elliott RS (2011) Erratum to: An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics 23(2):177–183. doi:10.1007/s00161-010-0169-2

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_703849496106_002
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.
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002
DOI 10.25950/5f827afa
https://doi.org/10.25950/5f827afa
https://search.datacite.org/works/10.25950/5f827afa
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 Morse_EIP__MD_429561112321_002
DriverMorse_EIP__MD_429561112321_002
KIM API Version2.0
Previous Version Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001

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
A 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: Au
Species: Cd

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: Au
Species: Cd

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: Au
Species: Cd

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: Au
Species: Cd

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: Au
Species: Cd

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Au

Species: Cd



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_Au__TE_048019432807_002 view 610
CohesiveEnergyVsLatticeConstant_bcc_Cd__TE_757382278447_002 view 834
CohesiveEnergyVsLatticeConstant_diamond_Au__TE_464393613038_002 view 1283
CohesiveEnergyVsLatticeConstant_diamond_Cd__TE_545990130600_002 view 1091
CohesiveEnergyVsLatticeConstant_fcc_Au__TE_639842329907_002 view 706
CohesiveEnergyVsLatticeConstant_fcc_Cd__TE_599791424648_002 view 1091
CohesiveEnergyVsLatticeConstant_sc_Au__TE_217023185784_002 view 1283
CohesiveEnergyVsLatticeConstant_sc_Cd__TE_055218122902_002 view 1636
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_Au__TE_331337049300_004 view 8374
ElasticConstantsCubic_bcc_Cd__TE_245682693622_004 view 7765
ElasticConstantsCubic_fcc_Au__TE_955259038482_004 view 10267
ElasticConstantsCubic_fcc_Cd__TE_833871902473_004 view 12321
ElasticConstantsCubic_sc_Au__TE_292034176243_004 view 7765
ElasticConstantsCubic_sc_Cd__TE_828237696373_004 view 6930
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_Au__TE_173297003682_003 view 19866
ElasticConstantsHexagonal_hcp_Cd__TE_905828054853_003 view 17667
LatticeConstantCubicEnergy__TD_475411767977_006
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_Au__TE_725597583582_006 view 2503
LatticeConstantCubicEnergy_bcc_Cd__TE_984897592545_006 view 2663
LatticeConstantCubicEnergy_diamond_Au__TE_871491775328_006 view 5166
LatticeConstantCubicEnergy_diamond_Cd__TE_434909302061_006 view 6032
LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_006 view 4043
LatticeConstantCubicEnergy_fcc_Cd__TE_935448828097_006 view 4043
LatticeConstantCubicEnergy_sc_Au__TE_267331964638_006 view 2438
LatticeConstantCubicEnergy_sc_Cd__TE_670421747557_006 view 2310
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_Au__TE_582408679046_004 view 170620
LatticeConstantHexagonalEnergy_hcp_Cd__TE_424501117674_004 view 161163
PhononDispersionCurve__TD_530195868545_003
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 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)
PhononDispersionCurve_fcc_Au__TE_171727129373_003 view 96319
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_fcc_Au__TE_440844375214_003 view 2480523





Download Dependency

This Model requires a Model Driver. Archives for the Model Driver Morse_EIP__MD_429561112321_002 appear below.


Morse_EIP__MD_429561112321_002.txz Tar+XZ Linux and OS X archive
Morse_EIP__MD_429561112321_002.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content