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SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003

Title
A single sentence description.
High-symmetry surface energies in cubic lattices and broken bond model v003
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]
Contributor mattbierbaum
Maintainer mattbierbaum
Author Matt Bierbaum
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TD_955413365818_003
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_003
DOI 10.25950/cb6e3ef2
https://doi.org/10.25950/cb6e3ef2
https://search.datacite.org/works/10.25950/cb6e3ef2
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_002

Tests using this Test Driver

SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ba__TE_183188645541_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Cr__TE_431593503111_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Cs__TE_771556685416_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Eu__TE_630195944782_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_K__TE_493207163006_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Li__TE_567666532279_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Na__TE_655742555128_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Nb__TE_965787469599_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Rb__TE_884406131399_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ta__TE_865925447546_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_V__TE_829236286581_003
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ac__TE_053571950294_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ag__TE_069649486058_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ar__TE_034742437374_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ce__TE_541863171873_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ir__TE_262128211813_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Kr__TE_673426974299_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ne__TE_285248425547_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pb__TE_041069419266_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pt__TE_658176966451_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Rh__TE_449825210011_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Sr__TE_292122900875_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Th__TE_033977440596_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_User01__TE_110330412779_000
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Xe__TE_921662251986_003
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Yb__TE_778274069400_003


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