{"id":"W4386404772","doi":"10.1016/j.apsusc.2023.158379","title":"Analysis of surface stability of ferrocolumbite from combined DFT – Wulff construction simulations","year":2023,"lang":"en","type":"article","venue":"Applied Surface Science","topic":"Minerals Flotation and Separation Techniques","field":"Environmental Science","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Materials science; Chemical physics; Niobium; Metal; Adsorption; Oxide; Surface energy; Chemical stability; Computational chemistry; Physical chemistry; Chemistry; Thermodynamics; Composite material; Physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000252488,0.0004891383,0.000529975,0.0005802427,0.0005943366,0.0003928375,0.000957127,0.0009275232,0.00416393],"category_scores_gemma":[0.0007438418,0.0002344262,0.0005267393,0.0005359197,0.0003629747,0.000472995,0.0003595878,0.0006110427,0.0003007282],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000650922,"about_ca_system_score_gemma":0.0006417111,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00841515,"about_ca_topic_score_gemma":0.008055866,"domain_scores_codex":[0.9998887,0.00001874508,0.000004129174,0.00001182088,0.0000408267,0.00003568386],"domain_scores_gemma":[0.9997429,0.0001191062,0.00001712856,0.00003691507,0.00006348705,0.00002039385],"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":[0.0004235981,0.0002095503,0.004700903,0.0003777748,0.0001259855,0.0005413493,0.0002312756,0.9146444,0.03902615,0.02127304,0.002850584,0.01559537],"study_design_scores_gemma":[0.00001516444,0.00003229939,0.001420647,0.00001322767,0.00001094468,0.00001676306,0.00003362172,0.9935214,0.003629965,0.0009476273,0.0003489976,0.00000940781],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9714009,0.0002385882,0.01107453,0.0002588278,0.00004331828,0.00004118146,0.001010357,0.0002211905,0.01571121],"genre_scores_gemma":[0.9966298,0.00007728373,0.00191791,0.00002763141,0.000007790061,0.00005764079,0.0005385681,0.00005439685,0.0006889068],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00841515,"threshold_uncertainty_score":0.01673234,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02047099016304563,"score_gpt":0.2754959353743809,"score_spread":0.2550249452113353,"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."}}