shear-stress-path-cubic-crystal


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shear-stress-path-cubic-crystal
Property Definition ID
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tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal
Title
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Shear strain and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal
Description
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Shear strain 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
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xuxx0620
Maintainer
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xuxx0620
Creation date
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2015-05-26
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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.

nominal-shear-strain

typefloat
has-unitfalse
extent[":"]
requiredtrue
descriptionA vector of nominal shear strain, gamma, values work conjugate to the nominal shear stress, and defined as gamma = tr(P^T(F-I))/tau, where P^T is the transpose of the first Piola-Kirchhoff stress, tr() is the trace, and I is the 3D identity tensor.

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'.


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