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Record W4413479067 · doi:10.1016/j.ecmx.2025.101222

First-principles-computational quantum insights on enhanced thermophysical performance of ThC:Mg for clean thermoelectric and nuclear energy

2025· article· en· W4413479067 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.

Bibliographic record

VenueEnergy Conversion and Management X · 2025
Typearticle
Languageen
FieldMaterials Science
TopicThermal Expansion and Ionic Conductivity
Canadian institutionsUniversity of Calgary
Fundersnot available
KeywordsClean energyThermoelectric effectNuclear engineeringEnergy (signal processing)QuantumEnvironmental scienceEngineering physicsMaterials sciencePhysicsThermodynamicsEngineeringQuantum mechanicsEnvironmental engineering

Abstract

fetched live from OpenAlex

Besides being a matured energy technology, nuclear energy is the second cleanest energy source after hydropower regarding the emission of greenhouse gases. As such, the role of nuclear energy as a key player to achieve sustainable clean energy to solve the future energy crisis cannot be underestimated. To harness the nuclear energy via the fission process, the routine fuel materials in the nuclear power plants are uranium and uranium-based compounds. However, thorium-based materials have some advantages for advanced breeder power plants. This owes to the abundance, peculiar mechanical, and thermodynamic properties of thorium (Th), such as high melting temperature (1750 °C), density, and thermal conductivity, and less radioactive byproducts. Th makes many refractory materials with melting points above 1800°C, which include carbides, nitrides, phosphides, and silicides, holding promising potential for diverse applications such as clean thermoelectric and nuclear energy. This study is the first attempt to explore comparative analysis on the phonon dynamics, thermodynamic, and thermoelectric performance and potential of ThC and Mg-doped ThC carbides using density-functional theoretical formalism. For the first-principle quantun insights and computation of thermodynamic characteristics of the materials, the Debye Model based on the Quasi Harmonic approximations is utilized. The computed results are interpreted considering novel prospects and implications, which hold great potential for fundamental and practical applications regarding thermal management and sustainable thermoelectric and clean nuclear energy via advanced breeder power plants.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.898
Threshold uncertainty score0.421

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.010
GPT teacher head0.211
Teacher spread0.201 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it