{"id":"W2030514806","doi":"10.1007/s11661-011-0813-x","title":"Effects of Additives and Impurity on the Adhesive Behavior of the NiAl(110)/Al2O3 (0001) Interface: An Ab Initio Study","year":2011,"lang":"en","type":"article","venue":"Metallurgical and Materials Transactions A","topic":"High-Temperature Coating Behaviors","field":"Engineering","cited_by":28,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Research Council Canada; University of Ottawa","funders":"","keywords":"Nial; Impurity; Materials science; Ab initio; Doping; Density functional theory; Ab initio quantum chemistry methods; Crystallography; Computational chemistry; Chemistry; Metallurgy; Intermetallic; Molecule; Alloy; Organic chemistry","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":[0.0003144068,0.0006444495,0.0008733906,0.0003916415,0.0008537471,0.0006726515,0.0007888576,0.0008259297,0.002215464],"category_scores_gemma":[0.0006036984,0.0005216226,0.0005265027,0.0004536069,0.0004553749,0.0005617046,0.0002927755,0.0005728059,0.0002751637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005761093,"about_ca_system_score_gemma":0.000513309,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009469669,"about_ca_topic_score_gemma":0.01178518,"domain_scores_codex":[0.9998806,0.00001934973,0.00000441167,0.00001120819,0.0000478214,0.00003661726],"domain_scores_gemma":[0.9997112,0.0001423142,0.00003781809,0.00002709907,0.00006235333,0.0000192809],"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":[0.00335678,0.001541512,0.01976021,0.00328489,0.0004541776,0.003023743,0.001017784,0.570776,0.3220325,0.03534275,0.004208903,0.03520078],"study_design_scores_gemma":[0.0002512158,0.0004137628,0.007409362,0.00006793227,0.0002185531,0.0001616124,0.0002984784,0.9377042,0.05085194,0.001250358,0.001325983,0.00004651854],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9897502,0.0008013424,0.002014481,0.000122564,0.00003205614,0.00002425672,0.0000939945,0.00008553051,0.00707554],"genre_scores_gemma":[0.9975584,0.0003557753,0.001183439,0.00003051935,0.00001189335,0.0000151949,0.00006990962,0.00002955708,0.0007452536],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009469669,"threshold_uncertainty_score":0.01882905,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01701820179881719,"score_gpt":0.2249691787554474,"score_spread":0.2079509769566302,"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."}}