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MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_001

Interatomic potential for Calcium (Ca), Magnesium (Mg), Zinc (Zn).
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Title
A single sentence description.
MEAM Potential for the Ca-Zn-Mg system developed by Jang, Seol and Lee (2019) v001
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.
An interatomic potential for the Mg-Zn-Ca ternary system. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg-Zn and Mg-Ca potentials with the newly developed Zn-Ca binary potential. The Zn-Ca and Mg-Zn-Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. In original paper (Jang et al., Calphad, 67:101674, 2019), the applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain
Species
The supported atomic species.
Ca, Mg, Zn
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin http://cmse.postech.ac.kr/home_2nnmeam
Contributor Hyo-Sun Jang
Maintainer Hyo-Sun Jang
Developer Hyo-Sun Jang
Donghyuk Seol
Byeong-Joo Lee
Published on KIM 2021
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_708495328010_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.
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_001
DOI 10.25950/456778ce
https://doi.org/10.25950/456778ce
https://commons.datacite.org/doi.org/10.25950/456778ce
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 MEAM_LAMMPS__MD_249792265679_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000

(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
F 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
P 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


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: Zn
Species: Ca
Species: Mg


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: Mg
Species: Zn
Species: Ca


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: Ca
Species: Mg
Species: Zn


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.

Species: Mg
Species: Zn


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: Zn
Species: Ca
Species: Mg


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.

Species: Ca


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: Mg
Species: Ca
Species: Zn


Cubic Crystal Basic Properties Table

Species: Ca

Species: Mg

Species: Zn





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 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 lattice constant curve for bcc Ca v004 view 7350
Cohesive energy versus lattice constant curve for bcc Mg v004 view 7877
Cohesive energy versus lattice constant curve for bcc Zn v004 view 7907
Cohesive energy versus lattice constant curve for diamond Ca v004 view 7648
Cohesive energy versus lattice constant curve for diamond Mg v004 view 7559
Cohesive energy versus lattice constant curve for diamond Zn v004 view 7847
Cohesive energy versus lattice constant curve for fcc Ca v004 view 7241
Cohesive energy versus lattice constant curve for fcc Mg v004 view 7400
Cohesive energy versus lattice constant curve for fcc Zn v004 view 9497
Cohesive energy versus lattice constant curve for sc Ca v004 view 7280
Cohesive energy versus lattice constant curve for sc Mg v004 view 9423
Cohesive energy versus lattice constant curve for sc Zn v004 view 7847


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
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 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)
Elastic constants for bcc Ca at zero temperature v006 view 49790
Elastic constants for bcc Mg at zero temperature v006 view 32155
Elastic constants for bcc Zn at zero temperature v006 view 30077
Elastic constants for diamond Zn at zero temperature v001 view 83546
Elastic constants for fcc Mg at zero temperature v006 view 41574
Elastic constants for fcc Zn at zero temperature v006 view 30345
Elastic constants for sc Ca at zero temperature v006 view 33070
Elastic constants for sc Mg at zero temperature v006 view 49710
Elastic constants for sc Zn at zero temperature v006 view 29997


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
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)
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype A3B_oC16_63_cf_c v000 view 101877
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j v000 view 1832267
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v000 view 88197
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v000 view 77522
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v000 view 77964
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v000 view 72884
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v000 view 78406
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v000 view 73105
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP2_194_c v000 view 76492
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v000 view 63953
Equilibrium crystal structure and energy for Zn in AFLOW crystal prototype A_hP2_194_c v000 view 75461
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI8_140_h v000 view 121719
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci v000 view 272709
Equilibrium crystal structure and energy for CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah v000 view 57277
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB2_hP12_194_f_ah v000 view 107695
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah v000 view 110520
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB2_oC12_63_c_ac v000 view 89891
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB2_oI12_74_e_h v000 view 104099
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg v000 view 54111
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j v000 view 541639
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB_oC8_63_c_c v000 view 61988


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

Creators: Daniel S. Karls and Junhao Li
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 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)
Equilibrium zero-temperature lattice constant for bcc Ca v007 view 16500
Equilibrium zero-temperature lattice constant for bcc Mg v007 view 16381
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 15933
Equilibrium zero-temperature lattice constant for diamond Ca v007 view 16122
Equilibrium zero-temperature lattice constant for diamond Mg v007 view 17306
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 16938
Equilibrium zero-temperature lattice constant for fcc Ca v007 view 16122
Equilibrium zero-temperature lattice constant for fcc Mg v007 view 15705
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 16043
Equilibrium zero-temperature lattice constant for sc Ca v007 view 15933
Equilibrium zero-temperature lattice constant for sc Mg v007 view 15048
Equilibrium zero-temperature lattice constant for sc Zn v007 view 14949


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

Creators: Daniel S. Karls and Junhao Li
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 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 Ca v005 view 496524
Equilibrium lattice constants for hcp Mg v005 view 586267
Equilibrium lattice constants for hcp Zn v005 view 553545


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
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 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 fcc Ca at 293.15 K under a pressure of 0 MPa v001 view 28828909


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

Creators: Matt Bierbaum
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 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 fcc Ca v004 view 172354


ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A2B11_cP39_200_f_begik v000 other view
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oC2_65_a v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oF4_69_a v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v000 other view
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi v000 other view
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v000 other view

PhononDispersionCurve__TD_530195868545_004
Test Error Categories Link to Error page
Phonon dispersion relations for fcc Ca v004 other view

StackingFaultFccCrystal__TD_228501831190_002
Test Error Categories Link to Error page
Stacking and twinning fault energies for fcc Ca v002 other view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view




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