Embedded atom method potentials for Zr reparameterized at short distance
Bibliographic record
Abstract
Three embedded atom method (EAM) interatomic potentials were reparameterized to improve their ability to describe primary damage production in Zr under irradiation. Both the two-body and embedding energy functions of these EAM potentials were refitted with the goal of improving the description of Zr atoms at short distance and under high pressure, while keeping the near-equilibrium properties of the material unchanged. The reparameterization was informed by density functional theory calculations. Namely, the equation of state of Zr and the energy of embedded dimers (also known as applying quasi-static drag) were calculated and used as targets for the fit. The reparameterized potentials have similar point defect formation energies and elastic constants as compared to the original EAM potentials. On the other hand, reparameterization had a significant impact on displacement threshold energies (TDEs). In particular, reparameterization led the 0001 TDE as predicted by all three EAM potentials to become much closer to a previously reported ab initio TDE value.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.007 | 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".