Some thermodynamic properties of larnite (β-Ca <sub>2</sub> SiO <sub>4</sub> ) constrained by high <i>T</i> / <i>P</i> experiment and/or theoretical simulation
Bibliographic record
Abstract
Pure larnite (β-Ca2SiO4; Lrn) was synthesized at 6 GPa and 1473 K for 6 h by using a cubic press, its thermal expansivity was investigated up to 923 K by using an X-ray powder diffraction technique (ambient P), and its compressibility was investigated up to ∼16 GPa by using a diamond-anvil cell coupled with synchrotron X-ray radiation (ambient T). Its volumetric thermal expansion coefficient (αV) and isothermal bulk modulus (KT) were constrained as αV = 4.24(4) × 10−5 K−1 and KT = 103(2) GPa [the first pressure derivative KT′ obtained as 5.4(4)], respectively. Its compressibility was further studied with the CASTEP code using density functional theory and planewave pseudopotential technique. We obtained the KT values as 123(3) GPa (LDA; high boundary) and 92(2) GPa (GGA; low boundary), with the values of the KT′ as 4.4(9) and 4.9(5), respectively. The phonon dispersions and vibrational density of states (VDoS) of Lrn were simulated using density functional perturbation theory, and the VDoS was combined with a quasi-harmonic approximation to compute the isobaric heat capacity (CP) and standard vibrational entropy (S2980), yielding CP = 212.1(1) − 9.69(5) × 102T−0.5 − 4.1(3) × 106T−2 + 5.20(7) × 108T−3 J/(mol.K) for the T range of ∼298–1000 K and (S2980) = 129.8(13) J/(mol.K). The microscopic and macroscopic thermal Grüneisen parameters of Lrn at 298 K were calculated to be 0.75(6) and 1.80(4), respectively.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot 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.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.002 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
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".