gamma-surface-relaxed-fcc-crystal-npt


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gamma-surface-relaxed-fcc-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt
Title
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The relaxed gamma surface created by rigid slip of a (111) plane on a grid of points defined by [112] and [-110] directions in a monoatomic fcc crystal at zero temperature and a given pressure
Description
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The relaxed energy-per-area versus all possible slips lying in the (111) lattice plane defines the Gamma surface. Due to periodicity of the crystal lattice, it suffices to sample a grid of points that span a*sqrt(6)/2 and a*sqrt(2)/2 along the [112] and [-110] directions, respectively. This is achieved through a sequence of rigid displacements applied to one part of an fcc crystal relative to another on the (111) plane on a grid defined by the [112] and [-110] directions at zero temperature and a specified pressure. Following each slip displacement, a relaxation of the atomic coordinates is performed in the direction perpendicular to the slip plane to arrive at the energy-per-area.
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.

fault-plane-shift-fraction-110

typefloat
has-unitfalse
extent[":"]
requiredtrue
descriptionA list of relative displacements of the two crystal parts used to compute the gamma surface in the [-110] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(2)/2 in the [-110] direction.

fault-plane-shift-fraction-112

typefloat
has-unitfalse
extent[":"]
requiredtrue
descriptionA list of relative displacements of the two crystal parts used to compute the gamma surface in the [112] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(6)/2 in the [112] direction.

gamma-surface

typefloat
has-unittrue
extent[":" ":"]
requiredtrue
descriptionThe relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts. All of the elements in a given sub-array contained within this array correspond to a single fractional displacement in the [-110] direction, but different fractional displacements in the [112] direction. That is, if each sub-array contained in this array is taken to be a column in a matrix, the rows of this matrix would correspond to the elements in 'fault-plane-shift-fraction-112' and its columns would correspond to the elements of 'fault-plane-shift-fraction-110'.

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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