| Title
A single sentence description.
|
Broken-bond fit of high-symmetry surface energies in cubic crystal lattices |
|---|---|
| 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 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 |
Matt Bierbaum |
| Maintainer |
Matt Bierbaum |
| Published on KIM | 2017 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_955413365818_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.
| SurfaceTest__TD_955413365818_002 |
| Citable Link | https://openkim.org/cite/TD_955413365818_002 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.9.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| Programming Language(s)
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| 100.00% Python |
| Previous Version | SurfaceTest__TD_955413365818_001 |
| SurfaceTest__TD_955413365818_002.txz | Tar+XZ | Linux and OS X archive |
| SurfaceTest__TD_955413365818_002.zip | Zip | Windows archive |