Electronic structure and related thermal and magnetic properties of some ternary Invar alloys
Bibliographic record
Abstract
We present first-principles electronic structure calculations of some face-centered-cubic disordered ternary Invar alloys, using the tight-binding linearized muffin-tin orbital method combined with the coherent-potential approximation (TB-LMTO-CPA). We calculate the total energies, equilibrium lattice parameters, bulk moduli, magnetic moments, and hyperfine fields for Fe-Ni-Co, Fe-Ni-Pd, and Fe-Ni-Pt Invar alloys. Charge densities at the nuclei, which can be used to interpret the results of isomer shift experiments in these alloys, are also presented. The effects of systematic Co, Pd, and Pt substitution in binary ${\mathrm{Fe}}_{65}{\mathrm{Ni}}_{35}$ alloy on the above properties are carefully examined. We examine the high moment to low moment transition by varying the concentration of Fe. Total-energy curves as a function of the lattice parameter show two distinct minima corresponding to the ferromagnetic (high moment and high volume) and nonmagnetic (zero moment and low volume) states. By using the Debye-Gr\"uneisen model, we calculate thermal-expansion coefficients of these alloys near the Invar compositions. The results are in qualitative agreement with the experimental trend. Finally, we present results for the effective exchange coupling parameter in these alloys following the LMTO-CPA treatment of Liechtenstein et al. [J. Magn. Magn. Mater. 67, 65 (1987)]. Comparison of the calculated quantities with available experimental results is provided, wherever appropriate and feasible.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.009 | 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".