Generalizing the structural phase field crystal approach for modeling solid-liquid-vapor phase transformations in pure materials
Bibliographic record
Abstract
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths, which is required for modeling solid-liquid-vapor systems. The present work generalizes these models by incorporating, into a single-field theory, higher-order direct correlations, systematically constructed in reciprocal space to operate across long and short wavelengths. The correlation kernels introduced are also readily adaptable to describe distinct crystal structures. We examine the three-phase equilibrium properties and phase diagrams of the proposed model, and reproduce parts of the aluminum phase diagram as an example of its versatile parametrization. We assess the dynamics of the model, showing that it allows robust control of the interface energy between the vapor and condensed phases (liquid and solid). We also examine the dynamics of solid-vapor interfaces over a wide range of parameters and find that dynamical artifacts reported in previous PFC models do not occur in the present formalism. Additionally, we demonstrate the capacity of the proposed formalism for computing complex microstructures and defects such as dislocations, grain boundaries, and voids in solid-liquid-vapor systems, all of which are expected to be crucial for investigating rapid solidification processes.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.001 | 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".