Data · dataset · 2021
Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations
Listed in Teesside University Research Data Repository
The third-order elastic constants (TOECs) are fundamental to describe crystal’s nonlinear response to stress, and can be applied to explore anharmonic properties of crystals such as Grüneisen parameters, thermal expansion coefficient, and the effect of pressure on second-order elastic constants (SOECs).
Description
Here, we report an open-source python package, Elastic3rd, which is able to calculate the SOECs and TOECs using the strain–energy method for crystals with any symmetry from first-principles calculations.
An algorithm to generate necessary strain modes and the corresponding coefficients for a given symmetry is proposed. These strain modes are then applied to the fully relaxed structure to generate the deformed structures. The total energies of the strained structures are calculated by a chosen first-principles code, and the SOECs and TOECs are determined by fitting the resulted strain–energy data.
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The present code has been validated by several case studies of C, Si and Mg, and the case of MnP4 shows the ability for low-symmetry crystals.
Links
Where it is published
- DOI doi.org/10.17632/n54vr2kwx8.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Condensed matter physics · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Physics · Social Science
- Inferred from text
- Density functional theory 65%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/n54vr2kwx8.1 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:group:5104 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Condensed Matter Physics'] |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |