{"id":"W4220933453","doi":"10.1016/j.mtcomm.2022.103381","title":"Characterization of Zr-Nb-Fe(-Cr) precipitates in Zr-based alloys using density functional theory","year":2022,"lang":"en","type":"article","venue":"Materials Today Communications","topic":"Nuclear Materials and Properties","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Queen's University","funders":"Lawrence Livermore National Laboratory; Natural Sciences and Engineering Research Council of Canada; Compute Canada; European Regional Development Fund; University Network of Excellence in Nuclear Engineering; U.S. Department of Energy","keywords":"Materials science; Intermetallic; Density functional theory; Laves phase; Ternary operation; Ab initio; Crystallography; Zirconium; Metallurgy; Computational chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001987817,0.0001766907,0.0003565428,0.0001613748,0.0005776018,0.0001227082,0.0007822167,0.0000606891,0.006541176],"category_scores_gemma":[0.00008896377,0.0001750199,0.00005102224,0.0002117174,0.0002279706,0.0002609331,0.0008080282,0.0001063744,0.0000545325],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001336641,"about_ca_system_score_gemma":0.0001370712,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003515007,"about_ca_topic_score_gemma":0.00003618457,"domain_scores_codex":[0.9968835,0.001633209,0.0006882567,0.0002639518,0.0002828051,0.0002483148],"domain_scores_gemma":[0.9981558,0.000160716,0.0003889937,0.001129121,0.000123663,0.00004166638],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002898036,0.0002188513,0.0002850107,0.00005063977,0.000008053013,8.192879e-7,0.0006476798,0.0004588487,0.9947152,0.003240681,0.00002348809,0.00006093548],"study_design_scores_gemma":[0.0004041859,0.00007397782,0.01105108,0.00005170462,0.00002607776,0.000007063875,0.0002187914,0.0004170198,0.9839131,0.001644229,0.001963772,0.0002290207],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997317,0.00007288925,0.0002684509,0.0004380333,0.0008028332,0.0003828296,0.0004958907,0.00008277386,0.0001393544],"genre_scores_gemma":[0.9967914,0.00003095526,0.00221998,0.0001997468,0.00004884506,0.0001297227,0.0004422166,0.00003674031,0.0001003857],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01080211,"threshold_uncertainty_score":0.994367,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05029107589537683,"score_gpt":0.2535229419659882,"score_spread":0.2032318660706114,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}