Temperature and pressure dependent geometry optimization and elastic constant calculations for arbitrary symmetry crystals: Applications to MgSiO3 perovskites
Bibliographic record
Abstract
To optimize lattice parameters for arbitrary symmetry crystals under high temperature and high pressure conditions, a new “geometry optimization method for arbitrary symmetry crystals” has been proposed in this work. By minimizing non-equilibrium Gibbs energy functions for a series of deformed crystal configurations, the components of deformation tensors have been obtained, and allowing the optimized crystal lattice parameters to be determined. Based on our method and Zhao's method, a new method for calculating high temperature and high pressure elastic constants in arbitrary symmetry crystals has been deduced. To verify the effectiveness of the new method, the high temperature and high pressure lattice parameters and elastic constants of orthorhombic symmetry MgSiO3 pv have been studied, and a good agreement between calculated and experimental results has been obtained.
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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) | 0.000 | 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".