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Temperature dependence of phonons in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>FeGe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

2018· article· lv· W2895952590 on OpenAlexaff
Hillary L. Smith, Yang Shen, Dennis Kim, F. C. Yang, C. P. Adams, Chen Li, D. L. Abernathy, M. B. Stone, Brent Fultz

Bibliographic record

VenuePhysical Review Materials · 2018
Typearticle
Languagelv
FieldPhysics and Astronomy
TopicRare-earth and actinide compounds
Canadian institutionsSt. Francis Xavier University
FundersOak Ridge National LaboratoryArgonne National LaboratoryBasic Energy SciencesOffice of ScienceDivision of Materials ResearchU.S. Department of EnergyNational Nuclear Security AdministrationNational Science Foundation
KeywordsAnharmonicityPhononInelastic neutron scatteringCondensed matter physicsMaterials sciencePhysicsScatteringInelastic scatteringQuantum mechanics

Abstract

fetched live from OpenAlex

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of ${\mathrm{FeGe}}_{2}$ with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline ${\mathrm{FeGe}}_{2}$ from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline $^{57}\mathrm{FeGe}_{2}$ at 300 K using nuclear resonant inelastic x-ray scattering. The dominant feature in the temperature dependence of the phonon spectrum is thermal broadening of high-energy modes. The energy shifts of the low- and high-energy parts of the spectrum were almost the same. DFT calculations performed with the quasiharmonic approximation gave results in moderate agreement with the experimental thermal energy shifts, although the isobaric Gr\"uneisen parameter calculated from the quasiharmonic model was smaller than that from measurements. The thermal broadening of the phonon spectrum and dispersions, especially at high energies, indicates a cubic anharmonicity to second order that should also induce phonon shifts. We show that different anharmonic contributions cancel out, giving average phonon shifts in moderate agreement to calculations with the quasiharmonic approximation. The different parts of the large phonon contribution to the entropy are separated for ${\mathrm{FeGe}}_{2}$, showing modest but interpretable anharmonic contributions.

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.

How this classification was reachedexpand

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)0.001
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Insufficient payload (model declined to judge)
Consensus categoriesInsufficient payload (model declined to judge)
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.881
Threshold uncertainty score0.999

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.000
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.001
Bibliometrics0.0000.001
Science and technology studies0.0010.001
Scholarly communication0.0010.001
Open science0.0010.001
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0150.003

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 head0.018
GPT teacher head0.266
Teacher spread0.248 · 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

Classification

machine, unvalidated

Machine predicted; both teacher heads agree on what is shown here.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations9
Published2018
Admission routes1
Has abstractyes

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