Data · dataset · 2026
Efficient Gibbs Free-Energy Evaluation under Volume Compression: A Benchmark Dataset for QHA and Sparse-Volume Grüneisen Interpolation
Listed in ScienceDB
This dataset supports the article “An Efficient Method for Gibbs Free Energy Evaluation under Volume Compression.” It covers diamond C, fcc Al, Si, Ge, rutile TiO₂, β-PtO₂, and nine Ta₂O₅ polymorphs.
Description
The dataset contains phonon-mesh data calculated at 20–21 volume points using VASP and Phonopy, static-energy and volume summaries, zero-point-energy and effective Grüneisen-parameter fitting data, selected three- volume training sets, and Gibbs free-energy results obtained from both the quasiharmonic approximation and sparse-volume Grüneisen interpolation. A total of 574 mesh.yaml files used in the article figures are included.
These comprise compression grids for the six representative systems, multiphase Si and Ge datasets, thermal-expansion datasets for Al and Si, and phonon data for nine Ta₂O₅ polymorphs over 0–40 GPa. Scripts are provided for γ/ZPE fitting, piecewise mode-resolved frequency interpolation, Helmholtz and Gibbs free-energy calculations, volume minimization, and phase-diagram construction.
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The dataset enables reproduction of the principal numerical tables, Gibbs free-energy curves, reconstruction-error maps, pressure–temperature phase diagrams, and thermal-expansion results reported in the article.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.42855 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Energy · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Chemical engineering 74%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.42855 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:group:4004 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (74%) |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:energy | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |