httk
httk property definitionsProperty definitions using the OPTIMADE property definition format, hosted by httk
Note: prerelease version v0.1, subject to change

Surface energy (property)

This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.

ID: https://schemas.httk.org/defs/v0.1/properties/defects/surface_energy
Definition name: surface_energy

Property name: Surface energy
Description: The surface energy gamma = (E_slab - N E_bulk - sum_i dn_i mu_i) / A_total, in joule per square metre (J m^-2), with E_bulk the bulk energy per formula-unit-or-atom counted by N, dn_i the excess number of atoms of species i and mu_i their chemical potentials. A_total is the total exposed area: both faces of a symmetric slab are counted. A null value means the quantity is not available or not recorded.
Type: float
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.httk.org/defs/v0.1/properties/defects/surface_energy",
    "$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
    "title": "Surface energy",
    "x-optimade-type": "float",
    "x-optimade-definition": {
        "kind": "property",
        "version": "0.1.0",
        "format": "1.3",
        "name": "surface_energy",
        "label": "surface_energy_defects_httk"
    },
    "x-optimade-unit": "J*m^-2",
    "x-optimade-unit-definitions": [
        {
            "$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/joule",
            "title": "joule",
            "symbol": "J",
            "display-symbol": "J",
            "description": "A derived SI unit for energy, work, and heat equal to kg\u00b7m\u00b2\u00b7s\u207b\u00b2 using the current, or one of the historical, definitions of the SI units.\n\n\"The joule is the work produced by a newton whose point of application moves one meter in the direction of the force.\" [9th CGPM meeting in 1946]\n\nThe joule was defined at the 9th CGPM Meeting in 1946, included in SI at the 11th CGPM meeting in 1960, resolution 12, implicitly redefined via the redefinitions of the second at the 13th CGPM Meeting in 1967, resolution 1, the metre at the 17th CGPM meeting (1983), resolution 1, and the kilogram at the 26th CGPM Meeting (2018), resolution 1.\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
            "compatibility": [
                "https://schemas.optimade.org/defs/v1.2/units/si/1960/named/joule",
                "https://schemas.optimade.org/defs/v1.2/units/si/1967/named/joule",
                "https://schemas.optimade.org/defs/v1.2/units/si/1983/named/joule",
                "https://schemas.optimade.org/defs/v1.2/units/si/2019/named/joule"
            ],
            "resources": [
                {
                    "relation": "Definition at the 9th CGPM meeting (1948)",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/9-1948"
                },
                {
                    "relation": "Definition and establishment of the SI unit system at the 11th CGPM meeting (1960), resolution 12.",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/11-1960/resolution-12"
                },
                {
                    "relation": "Redefinition of the metre at the 17th CGPM meeting (1983), resolution 1",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/17-1983/resolution-1"
                },
                {
                    "relation": "Redefinition of the second in the 13th CGPM Meeting (1967), resolution 1",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/13-1967/resolution-1"
                },
                {
                    "relation": "Redefinition of the kilogram at the 26th CGPM Meeting (2018), resolution 1",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/26-2018/resolution-1"
                },
                {
                    "relation": "Wikipedia article describing the unit",
                    "resource-id": "https://en.wikipedia.org/wiki/Joule"
                }
            ],
            "defining-relation": {
                "base-units": [
                    {
                        "symbol": "kg",
                        "id": "https://schemas.optimade.org/defs/v1.2/units/si/general/kilogram"
                    },
                    {
                        "symbol": "m",
                        "id": "https://schemas.optimade.org/defs/v1.2/units/si/general/metre"
                    },
                    {
                        "symbol": "s",
                        "id": "https://schemas.optimade.org/defs/v1.2/units/si/general/second"
                    }
                ],
                "base-units-expression": "kg*m^2*s^-2"
            },
            "x-optimade-definition": {
                "label": "joule_si_general",
                "kind": "unit",
                "format": "1.2",
                "version": "1.2.0",
                "name": "joule"
            }
        },
        {
            "$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/metre",
            "title": "metre",
            "symbol": "m",
            "display-symbol": "m",
            "alternate-symbols": [
                "metre",
                "meter"
            ],
            "description": "The metre, or meter, is a unit of length using the current, or one of the historical, definitions of the SI units.\n\nThe current definition in its most recent phrasing at the 26th CGPM Meeting in 2018, resolution 1 is: \"The metre, symbol m, is the SI unit of length. It is defined by taking the fixed numerical value of the speed of light in vacuum \\(c\\) to be 299792458 when expressed in the unit m\u22c5s\u207b\u00b9, where the second is defined in terms of the caesium frequency \\(\\Delta \\nu_\\textrm{Cs}\\).\"\n\nThis is a rephrasing of a definition at the 17th CGPM Meeting (1983), resolution 1: \"The metre is the length of the path travelled by light in vacuum during a time interval of 1/299792458 of a second.\" [17th CGPM Meeting (1983), resolution 1].\n\nThe prior definition at the 11th CGPM meeting (1960), resolution 6 was: \"The metre is the length equal to 1650763.73 wavelengths in vacuum of the radiation corresponding to the transition between the levels 2p\u2081\u2080 and 5d\u2085 of the krypton 86 atom.\"\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
            "compatibility": [
                "https://schemas.optimade.org/defs/v1.2/units/si/1960/base/metre",
                "https://schemas.optimade.org/defs/v1.2/units/si/1983/base/metre"
            ],
            "resources": [
                {
                    "relation": "Definition at the 17th CGPM meeting (1983), resolution 1",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/17-1983/resolution-1"
                },
                {
                    "relation": "Definition at the 11th CGPM meeting (1960), resolution 6.",
                    "resource-id": "https://www.bipm.org/en/committees/cg/cgpm/11-1960/resolution-6"
                },
                {
                    "relation": "Wikipedia article describing the unit",
                    "resource-id": "https://en.wikipedia.org/wiki/Metre"
                }
            ],
            "x-optimade-definition": {
                "label": "metre_si_general",
                "kind": "unit",
                "format": "1.2",
                "version": "1.2.0",
                "name": "metre"
            }
        }
    ],
    "x-optimade-requirements": {
        "support": "may",
        "sortable": false,
        "query-support": "all mandatory"
    },
    "type": [
        "number",
        "null"
    ],
    "description": "The surface energy gamma = (E_slab - N E_bulk - sum_i dn_i mu_i) / A_total, in joule per square metre (J m^-2), with E_bulk the bulk energy per formula-unit-or-atom counted by N, dn_i the excess number of atoms of species i and mu_i their chemical potentials.\nA_total is the total exposed area: both faces of a symmetric slab are counted.\nA null value means the quantity is not available or not recorded."
}