| 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-relation-cubic-crystal |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal |
| Title
A brief one-sentence description of this Property Definition.
| Relaxed symmetric tilt grain boundary energy versus tilt angle relation for a cubic crystal |
| Description
A description about this Property Definition.
| The relaxed energy versus tilt angle relation 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.
| 2016-02-18 |
| 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 |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Equilibrium conventional lattice constant of the cubic crystal. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | true |
| description | Fractional 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":"] |
| required | true |
| description | Vector of relaxed grain boundary excess energy densities (energy per unit area), i.e. the difference between the ground state 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. The order of the entries must correspond to the order of the entries in 'tilt-angle'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The 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'. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":"] |
| required | true |
| description | Vector of total misorientation angles between the two grains. Each element must be between zero and 180 degrees. The order of the entries must correspond to the order of the entries in other vector key quantities as stated. |
| type | int |
|---|---|
| has-unit | false |
| extent | [3] |
| required | true |
| description | The crystallographic direction of the tilt axis. Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Vector of the details 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. The order of the entries must correspond to the order of the entries in 'tilt-angle'. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":"] |
| required | false |
| description | Vector of the minimal atomic separation in the initial unrelaxed bi-crystals. 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. The order of the entries must correspond to the order of the entries in 'tilt-angle'. |
| type | file |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | A 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. The order of listed files must correspond to the order of entries in 'tilt-angle'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Short name defining the cubic crystal type. |
| type | int |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume. The order of the entries must correspond to the order of the entries in 'tilt-angle'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc). |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | false |
| description | Coordinates 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'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Multiplicity 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'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | The 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'. |