| 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).
| stacking-fault-relaxed-energy-curve-fcc-crystal-npt |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| Relaxed stacking energy per unit area curve for layer-by-layer rigid slip on {111}<112> in a monoatomic fcc crystal at zero temperature and a specified pressure |
| Description
A description about this Property Definition.
| The energy-per-area versus slip curve associated with a deformation twinning process in which a sequence of faults is generated by sequentially rigidly displacing one part of a monoatomic fcc crystal relative to another on a {111} plane along a <112> direction at zero temperature and a specified pressure. The following sequence of structures is traversed by the curve: ideal crystal -> intrinsic stacking fault -> two-layer twin nucleus. Each energy is computed after performing relaxation of the atomic coordinates in the direction perpendicular to the fault plane. |
| Contributor
The user or organization who initially contributed this Property Definition.
| SubrahmanyamPattamatta |
| Maintainer
The user or organization who currently maintains this Property Definition.
| SubrahmanyamPattamatta |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2015-05-26 |
| 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 | Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure. |
| 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 crystal. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal 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 | The relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts. The order of the energies must match the ordering in 'fault-plane-shift-fraction'. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | A list of relative displacements of the two crystal parts used to compute the stacking energy curve. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the 1/6<112> partial dislocation Burgers vector. The range 0.0 to 1.0 corresponds to the path from the ideal crystal to the intrinstic stacking, and 1.0 to 2.0 corresponds to slipping one layer above from the intrinsic stacking fault to a two-layer twin nucleus. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbol of the fcc crystal material. This should contain only a single entry. |