Thermodynamic behaviour of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si103.svg" display="inline" id="d1e1706"> <mml:msub> <mml:mrow> <mml:mi>τ</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>11</mml:mn> </mml:mrow> </mml:msub> </mml:math> -Al <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si104.svg" display="inline" id="d1e1716"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> </mml:math> Fe1.7Si solid solutions from 0 K to 1270 K
Bibliographic record
Abstract
This study discusses the atomic interactions between Al and Si in the mixed sites of the τ 11 -Al 4 Fe 1.7 Si solid solution structure, with respect to chemical composition and temperature. We first investigated the crystal structure of the τ 11 -Al 4 Fe 1.7 Si solid solution using Density Functional Theory (DFT), confirming recent findings suggesting significant changes to the solution structure. Subsequently, we quantified the 0 K short-range ordering (SRO) in the structure by analysing the coordination polyhedra of the mixed sites and calculating the energies of structures with mixed Al/Si occupations. Our results indicate that the SRO contribution can be neglected. In addition, we generated all the end-members corresponding to the substitution of Al by Si on the mixed sites of the structure and considering site 2 d as occupied by Fe or vacant. We calculated the formation enthalpies of these end-members by DFT and determined their isobaric heat capacities by using a Debye–Wang model together with the DFT calculations of their equation of state. Using these calculations, we determined Si site fractions over a temperature range from 0 K to the decomposition temperature of the solid solution, applying a model derived from the Bragg–Williams approximation. Our findings enable us to propose reliable sublattice model for the solid solution, which differ significantly from existing models in the literature. • Confirmation of the new crystal structure proposed by Rijal via DFT calculations. • Irregular nature of the solid solution, with a complete reversal of the Al and Si sites occupancy. • Quantification of the short-range order in the solution. • Systematic calculation of heat capacity, demonstrating the limitations of Kopp–Neumann rule. • Site fractions and mixing entropy calculations showing limitations of existing SL models.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 0.001 |
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 source (direct Gemma or distilled Codex), 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".