| 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).
| gamma-surface-relaxed-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/gamma-surface-relaxed-fcc-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| The relaxed gamma surface created by rigid slip of a (111) plane on a grid of points defined by [112] and [-110] directions in a monoatomic fcc crystal at zero temperature and a given pressure |
| Description
A description about this Property Definition.
| The relaxed energy-per-area versus all possible slips lying in the (111) lattice plane defines the Gamma surface. Due to periodicity of the crystal lattice, it suffices to sample a grid of points that span a*sqrt(6)/2 and a*sqrt(2)/2 along the [112] and [-110] directions, respectively. This is achieved through a sequence of rigid displacements applied to one part of an fcc crystal relative to another on the (111) plane on a grid defined by the [112] and [-110] directions at zero temperature and a specified pressure. Following each slip displacement, a relaxation of the atomic coordinates is performed in the direction perpendicular to the slip plane to arrive at the energy-per-area. |
| 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 | false |
| extent | [":"] |
| required | true |
| description | A list of relative displacements of the two crystal parts used to compute the gamma surface in the [-110] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(2)/2 in the [-110] direction. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | A list of relative displacements of the two crystal parts used to compute the gamma surface in the [112] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(6)/2 in the [112] direction. |
| 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. All of the elements in a given sub-array contained within this array correspond to a single fractional displacement in the [-110] direction, but different fractional displacements in the [112] direction. That is, if each sub-array contained in this array is taken to be a column in a matrix, the rows of this matrix would correspond to the elements in 'fault-plane-shift-fraction-112' and its columns would correspond to the elements of 'fault-plane-shift-fraction-110'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbol of the fcc crystal material. This should contain only a single entry. |