monovacancy-neutral-formation-free-energy-crystal-npt


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monovacancy-neutral-formation-free-energy-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt
Title
A brief one-sentence description of this Property Definition.
Formation free energy of a neutral monovacancy in a general crystal at finite temperature and stress
Description
A description about this Property Definition.
Gibbs free energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at a specific temperature and stress state relative to a given infinite monoatomic reference lattice ('reservoir') at a possibly different temperature and stress state.
Contributor
The user or organization who initially contributed this Property Definition.
jl2922
Maintainer
The user or organization who currently maintains this Property Definition.
jl2922
Creation date
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2015-07-28
Content on GitHub
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Property Definition Keys


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formation-free-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe Gibbs free energy of formation associated with extracting the 'host-removed-atom' from the host crystal at the specified temperature and stress and adding it to a reservoir crystal at a possibly different temperature and stress.

host-a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the host crystal unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

host-alpha

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the host crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

host-b

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the host crystal unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

host-beta

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the host crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

host-c

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the host crystal unit cell vector <c>. The associated direction must correspond to the second component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

host-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 of the host crystal. The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that e_1 is in the direction of <a>, e_2 is in the direction of (<c> x <a>), and e_3 is in the direction of (<e_1> x <e_2>). The expected form should be [d e f r s t].

host-gamma

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the host crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees.

host-removed-atom

typeint
has-unitfalse
extent[]
requiredtrue
descriptionThe index of the Wyckoff site corresponding to the atom being removed from the host lattice. This value refers to the ordering in 'host-wyckoff-multiplicity-and-letter' and ranges from one to the number of unique Wyckoff sites in the host crystal. The species of the atom being removed should match the species of the (monoatomic) reservoir crystal.

host-space-group

typestring
has-unitfalse
extent[]
requiredtrue
descriptionHermann-Mauguin designation for the space group associated with the symmetry of the host crystal (e.g. Immm, Fm-3m, P6_3/mmc).

host-temperature

typefloat
has-unittrue
extent[]
requiredtrue
descriptionTemperature of the host crystal.

host-wyckoff-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionCoordinates of the unique Wyckoff sites needed to generate the host lattice from its fully symmetry-reduced description, given as fractions of the host crystal lattice vectors. The origin used to specify the Wyckoff coordinates is assumed to correspond to the standard/default setting (see http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-def-choice). The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-multiplicity-and-letter' and 'host-wyckoff-species'.

host-wyckoff-multiplicity-and-letter

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionMultiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the host lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-coordinates' and 'host-wyckoff-species'.

host-wyckoff-species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol of the atomic species of the unique Wyckoff sites used to generate the host crystal from its fully symmetry-reduced description. The order of the entries must correspond to the order of the entries in 'host-wyckoff-coordinates' and 'host-wyckoff-multiplicity-and-letter'.

reservoir-a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the reservoir crystal unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-alpha

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the reservoir crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-b

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the reservoir crystal unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-beta

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the reservoir crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-c

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of the reservoir crystal unit cell vector <c>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-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 of the reservoir crystal. The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that e_1 is in the direction of <a>, e_2 is in the direction of (<c> x <a>), and e_3 is in the direction of (<e_1> x <e_2>). The expected form should be [d e f r s t].

reservoir-gamma

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average angle between the reservoir crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-space-group

typestring
has-unitfalse
extent[]
requiredtrue
descriptionHermann-Mauguin designation for the space group associated with the symmetry of the reservoir crystal (e.g. Immm, Fm-3m, P6_3/mmc).

reservoir-temperature

typefloat
has-unittrue
extent[]
requiredtrue
descriptionTemperature of the reservoir crystal.

reservoir-wyckoff-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionCoordinates of the unique Wyckoff sites needed to generate the reservoir lattice from its fully symmetry-reduced description, given as fractions of the reservoir crystal lattice vectors. The origin used to specify the Wyckoff coordinates is assumed to correspond to the standard/default setting (see http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-def-choice). The order of elements in this array must correspond to the order of the entries listed in 'reservoir-wyckoff-multiplicity-and-letter' and 'reservoir-wyckoff-species'.

reservoir-wyckoff-multiplicity-and-letter

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionMultiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the reservoir lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'reservoir-wyckoff-coordinates' and 'reservoir-wyckoff-species'.

reservoir-wyckoff-species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol of the atomic species of the unique Wyckoff sites used to generate the reservoir crystal from its fully symmetry-reduced description. By convention, we take the reservoir to be monoatomic and to be of the same species as the atom removed to introduce the monovacancy.

host-short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name describing the host crystal type (e.g. fcc, bcc, diamond).

reservoir-cohesive-free-energy

typefloat
has-unittrue
extent[]
requiredfalse
descriptionThe cohesive free energy (negative of the potential energy per atom) of the reservoir crystal under the specified temperature and stress conditions.

reservoir-short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name describing the reservoir crystal type (e.g. fcc, bcc, diamond).


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