grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal


Property Definition (short name)
A common way to refer to the Property Definition. Note there may be multiple Property Definitions with the same short name, to fully distinguish between Property Definitions the full Tag URI must be used (the Property Definition ID).
grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal
Title
A brief one-sentence description of this Property Definition.
Relaxed symmetric tilt grain boundary energy for a cubic crystal
Description
A description about this Property Definition.
The relaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads.
Contributor
The user or organization who initially contributed this Property Definition.
brunnels
Maintainer
The user or organization who currently maintains this Property Definition.
brunnels
Creation date
The date the Property Definition was "minted", based on its Tag URI.
2016-01-23
Content on GitHub
The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).
Property Definition
Physics Validator
Property Documentation Wiki
See the KIM Properties Framework for more detailed information.

Jump below to Property Documentation Wiki content


Property Definition Keys


Jump to:

a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionEquilibrium conventional lattice constant of the cubic crystal.

basis-atom-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionFractional coordinates of the basis atoms in the conventional unit cell. If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ]. All components of each basis atom should be between zero and one, inclusive of zero.

relaxed-grain-boundary-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionRelaxed grain boundary excess energy density (energy per unit area), i.e. the difference between the energy of the bi-crystal containing the symmetric tilt grain boundary structure and the energy of an ideal crystal with the same number of atoms per unit area of the interface.

species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbols of the basis atoms. The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'.

tilt-angle

typefloat
has-unittrue
extent[]
requiredtrue
descriptionTotal misorientation angle between the two grains. Must be strictly greater than zero and strictly less than 180 degrees.

tilt-axis

typeint
has-unitfalse
extent[3]
requiredtrue
descriptionThe crystallographic direction of the tilt axis. Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>.

interface-offset

typestring
has-unitfalse
extent[]
requiredfalse
descriptionDetails of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom. Since there is no standard notation for this, it is specified as a free text field.

minimum-atom-separation

typefloat
has-unittrue
extent[]
requiredfalse
descriptionThe minimal atomic separation in the initial unrelaxed bi-crystal. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of of atoms are too close together by removing one of them. (Note that in such cases all removed atoms must be taken from the same grain.) In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance.

relaxed-interface-positions

typefile
has-unitfalse
extent[]
requiredfalse
descriptionA file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle after relaxation, and super-cell periodicity data for the computed grain boundary.

short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name defining the cubic crystal type.

sigma

typeint
has-unitfalse
extent[]
requiredfalse
descriptionSigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume.

space-group

typestring
has-unitfalse
extent[]
requiredfalse
descriptionHermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc).

wyckoff-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredfalse
descriptionCoordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'.

wyckoff-multiplicity-and-letter

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionMultiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b). Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'.

wyckoff-species

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionThe element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal. The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'.


Property Documentation Wiki


Wiki is ready to accept new content.

Login to edit Wiki content