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


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unstable-stacking-fault-relaxed-energy-fcc-crystal-npt
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tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt
Title
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Relaxed unstable stacking energy for a monoatomic fcc crystal at zero temperature and a given pressure
Description
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The relaxed unstable stacking energy (USE) for a monoatomic fcc crystal at zero temperature and a specified pressure. The USE corresponds to the energy barrier for rigidly slipping one-half of an infinite crystal relative to the other along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic positions is performed 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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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.

species

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

unstable-stacking-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionRelaxed unstable stacking energy in units of energy per area.

unstable-slip-fraction

typefloat
has-unitfalse
extent[]
requiredfalse
descriptionThe relative displacement in the 1/6<112> direction between the two crystal parts where the energy is maximum. The slip is normalized by the partial dislocation Burgers vector a0/sqrt(6). Therefore 'unstable-slip-fraction' must be between 0.0 and 1.0.


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