dislocation-core-energy-cubic-crystal-npt


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dislocation-core-energy-cubic-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2019-07-24:property/dislocation-core-energy-cubic-crystal-npt
Title
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Dislocation core energy of a cubic crystal at zero temperature and a given stress state
Description
A description about this Property Definition.
Dislocation core energy of a cubic crystal at zero temperature and a given stress state for a specified dislocation core cut-off radius.
Contributor
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qyc081025
Maintainer
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qyc081025
Creation date
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2019-07-24
Content on GitHub
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Property Definition Keys


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a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionAverage equilibrium conventional lattice constant of the cubic crystal.

basis-atom-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionFractional 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.

burgers-vector-direction

typefloat
has-unitfalse
extent[3]
requiredtrue
descriptionThe Burgers vector of the dislocation given as a vector of three real numbers relative to the lattice parameter, e.g. [0.5, 0.5, 0] corresponds to a Burgers vectors of [a/2, a/2, 0].

cauchy-stress

typefloat
has-unittrue
extent[6]
requiredtrue
descriptionThe [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress acting on the periodic cell. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal.

core-energy

typefloat
has-unittrue
extent[":"]
requiredtrue
descriptionThe dislocation core energy is a mathematical construct designed to remove the singularity in the stress and strain fields of elasticity theory. The core energy is the excess energy of a crystal containing a dislocation relative to an ideal crystal.

dislocation-core-radius

typefloat
has-unitfalse
extent[":"]
requiredtrue
descriptionThe physical region where atoms present a radically distinct local order with respect to the bulk. This parameter is given in terms of the magnitude of the Burgers vector, e.g. a value of 0.5 defines a core region of radius b/2 where b is the magnitude of the Burgers vector.

dislocation-line-direction

typefloat
has-unitfalse
extent[3]
requiredtrue
descriptionThe crystallographic direction of the dislocation line direction given as a vector of three integers, e.g. [1, 1, 2].

slip-plane-miller-indices

typefloat
has-unitfalse
extent[3]
requiredtrue
descriptionThe vector of Miller indices defining the slip plane of the dislocation, e.g. [1, 1, 1].

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'.

relaxed-core-positions

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] coordinates of each particle after relaxation.

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'.


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