Molecular Dynamics Study of Hydrogen in <b><i>α</i></b>-Zirconium
Bibliographic record
Abstract
Molecular dynamics approach is used to simulate hydrogen (H) diffusion in zirconium. Zirconium alloys are used in fuel channels of many nuclear reactors. Previously developed embedded atom method (EAM) and modified embedded atom method (MEAM) are tested and a good agreement with experimental data for lattice parameters, cohesive energy, and mechanical properties is obtained. Both EAM and MEAM are used to calculate hydrogen diffusion in zirconium. At higher temperatures and in the presence of hydrogen, MEAM calculation predicts an unstable zirconium structure and low diffusion coefficients. Mean square displacement (MSD) of hydrogen in bulk zirconium is calculated at a temperature range of 500–1200 K with diffusion coefficient at 500 K equals 1.92 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:mi>*</mml:mi></mml:mrow></mml:math> 10 −7 cm 2 /sec and at 1200 K has a value 1.47 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:mi>*</mml:mi></mml:mrow></mml:math> 10 −4 cm 2 /sec. Activation energy of hydrogen diffusion calculated using Arrhenius plot was found to be 11.3 kcal/mol which is in agreement with published experimental results. Hydrogen diffusion is the highest along basal planes of hexagonal close packed zirconium.
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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 | 0.001 | 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".