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 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 | 0.004 | 0.003 |
| Meta-epidemiology (narrow) | 0.003 | 0.004 |
| Meta-epidemiology (broad) | 0.001 | 0.005 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.003 | 0.003 |
| Scholarly communication | 0.003 | 0.003 |
| Open science | 0.006 | 0.005 |
| Research integrity | 0.004 | 0.006 |
| Insufficient payload (model declined to judge) | 0.135 | 0.002 |
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; both teacher heads agree on what is shown here.
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".