| 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).
| melting-temperature-constant-pressure-cubic-crystal |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal |
| Title
A brief one-sentence description of this Property Definition.
| Melting temperature of a cubic crystal structure at a given hydrostatic stress |
| Description
A description about this Property Definition.
| Melting temperature of a cubic crystal structure at a given hydrostatic stress. This is the temperature at which the crystal and liquid are in thermal equilibrium. |
| Contributor
The user or organization who initially contributed this Property Definition.
| acadien |
| Maintainer
The user or organization who currently maintains this Property Definition.
| acadien |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2014-08-21 |
| 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 | Average equilibrium conventional lattice constant of the cubic crystal at the melting temperature under the given hydrostatic conditions. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | true |
| description | Fractional coordinates of the initial 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 | [6] |
| required | true |
| description | The [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress acting on the system. Does not descriminate between stress in the liquid and stress in the solid. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Melting temperature of the cubic equilibrium crystal structure at the specified hydrostatic stress state. |
| 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 | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Short name defining the cubic crystal type at initialization. |
| 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 Wyckoff sites needed to generate the starting cubic crystal lattice, given as fractions of the crystal lattice vectors. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-multiplicity-and-letter' and 'wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Multiplicity and standard letter of Wyckoff sites (e.g. 4a, 2b) needed to generate the starting cubic crystal lattice. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-coordinates' and 'wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | The element symbol of the atomic species of the Wyckoff sites used to describe the starting cubic crystal structure. The order of the entries must correspond to the order of the entries in 'wyckoff-coordinates' and 'wyckoff-multiplicity-and-letter'. |