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SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Title
A single sentence description.
High-symmetry surface energies in cubic lattices and broken bond model v004
Description 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]
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor mattbierbaum
Maintainer mattbierbaum
Author Matt Bierbaum
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Bierbaum M. High-symmetry surface energies in cubic lattices and broken bond model v004. OpenKIM; 2019. doi:10.25950/6c43a4e6

[2] 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

[3] 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.
Short KIM ID
The unique KIM identifier code.
TD_955413365818_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.
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
DOI 10.25950/6c43a4e6
https://doi.org/10.25950/6c43a4e6
https://search.datacite.org/works/10.25950/6c43a4e6
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003

Tests using this Test Driver

SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ba__TE_183188645541_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Cr__TE_431593503111_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Cs__TE_771556685416_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Eu__TE_630195944782_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_K__TE_493207163006_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Li__TE_567666532279_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Na__TE_655742555128_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Nb__TE_965787469599_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Rb__TE_884406131399_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ta__TE_865925447546_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_V__TE_829236286581_004
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ac__TE_053571950294_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ag__TE_069649486058_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ar__TE_034742437374_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ce__TE_541863171873_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ir__TE_262128211813_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Kr__TE_673426974299_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ne__TE_285248425547_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pb__TE_041069419266_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pt__TE_658176966451_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Rh__TE_449825210011_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Sr__TE_292122900875_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Th__TE_033977440596_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_User01__TE_110330412779_001
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Xe__TE_921662251986_004
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Yb__TE_778274069400_004


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