cohesive-energy-shear-stress-path-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).
cohesive-energy-shear-stress-path-cubic-crystal
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal
Title
A brief one-sentence description of this Property Definition.
Cohesive energy and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal
Description
A description about this Property Definition.
Cohesive energy and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature. The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.
Contributor
The user or organization who initially contributed this Property Definition.
xuxx0620
Maintainer
The user or organization who currently maintains this Property Definition.
xuxx0620
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
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 reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions.

basis-atom-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionFractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal. 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.

cauchy-born-stability

typebool
has-unitfalse
extent[":"]
requiredtrue
descriptionA vector of boolean values indicating the Cauchy-Born stability, with respect to the conventional unit cell, of the stressed crystal. Rigid rotation is not considered an instability in this definition.

cohesive-potential-energy

typefloat
has-unitfalse
extent[":"]
requiredtrue
descriptionA vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector 'nominal-shear-stress'.

nominal-shear-stress

typefloat
has-unittrue
extent[":"]
requiredtrue
descriptionA vector of nominal shear stress, tau, values, defined such that the first Piola-Kirchhoff stress tensor is P = tau * (s \otimes n + n \otimes s), where s is the unit vector associated with 'shear-stress-direction' and n is the unit vector associated with 'shear-plane-normal'.

shear-direction

typeint
has-unitfalse
extent[3]
requiredtrue
descriptionThe shear stress direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system.

shear-plane-normal

typeint
has-unitfalse
extent[3]
requiredtrue
descriptionThe shear stress plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system.

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'.

short-name

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

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