{"id":"W4405446348","doi":"10.1002/cphc.202482404","title":"Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study","year":2024,"lang":"en","type":"article","venue":"ChemPhysChem","topic":"High-Temperature Coating Behaviors","field":"Engineering","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Ab initio; Oxygen; Adsorption; Alloy; Chemical physics; Ab initio quantum chemistry methods; Materials science; Diffusion; Chemistry; Thermodynamics; Physical chemistry; Computational chemistry; Physics; Organic chemistry; Molecule; Metallurgy","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003965973,0.000512908,0.0008951434,0.000610403,0.001084222,0.0006194445,0.001189362,0.001506896,0.00334172],"category_scores_gemma":[0.0004604893,0.0004398641,0.000827097,0.0008223118,0.0005320807,0.0006720315,0.0004408695,0.0006543233,0.0003577087],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001366974,"about_ca_system_score_gemma":0.0008520944,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01878038,"about_ca_topic_score_gemma":0.01915751,"domain_scores_codex":[0.9998504,0.00002214947,0.000004059741,0.00001235986,0.00005990705,0.00005112426],"domain_scores_gemma":[0.9998111,0.0001073552,0.00001509624,0.00001622156,0.00003494007,0.0000153342],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009066436,0.000436421,0.005991618,0.002732805,0.0001928898,0.001994913,0.0008397823,0.8143756,0.05896218,0.08192785,0.007431724,0.02420762],"study_design_scores_gemma":[0.0001090295,0.0001314165,0.002106017,0.00006734439,0.00003921325,0.00008360325,0.0001502878,0.9878691,0.004904499,0.00315443,0.001359344,0.00002565162],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9583977,0.002510017,0.006574795,0.0008241655,0.00008770243,0.0000618742,0.0005468223,0.0001544027,0.0308425],"genre_scores_gemma":[0.9917888,0.001033695,0.00413096,0.0001070479,0.00003293885,0.00005666249,0.0002376044,0.00004180791,0.002570416],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01878038,"threshold_uncertainty_score":0.03734213,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0126140781416026,"score_gpt":0.2472188293905937,"score_spread":0.2346047512489911,"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."}}