intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt


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intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt
Title
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Relaxed intrinsic stacking fault energy for a monoatomic fcc crystal at zero temperature and a given pressure
Description
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The intrinsic stacking fault (ISF) energy for a monoatomic fcc crystal at a specified pressure and temperature. The ISF corresponds to a fault of the form ABC|BCA. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane.
Contributor
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SubrahmanyamPattamatta
Maintainer
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SubrahmanyamPattamatta
Creation date
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2015-05-26
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Property Definition Keys


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a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionZero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure.

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 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.

intrinsic-stacking-fault-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe relaxed intrinsic stacking fault energy in units of energy per area.

species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol of the fcc crystal material. This should contain only a single entry.


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