{"id":"W4308742352","doi":"10.1016/j.ceramint.2022.10.359","title":"The interaction mechanism between molten SiO2-Al2O3-CaO slag and graphite with different crystal orientations: Experiment and Ab initio molecular dynamics simulation","year":2022,"lang":"en","type":"article","venue":"Ceramics International","topic":"Metallurgical Processes and Thermodynamics","field":"Engineering","cited_by":8,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"China Academy of Space Technology; China Scholarship Council; Ontario Research Foundation; Canada Foundation for Innovation; National Natural Science Foundation of China; Government of Ontario; University of Toronto","keywords":"Graphite; Materials science; van der Waals force; Molecular dynamics; Chemical physics; Ab initio; Microstructure; Crystal (programming language); Tetrahedron; Crystallography; Computational chemistry; Composite material; Molecule; Chemistry; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001492402,0.0003167149,0.0004319876,0.0003548618,0.001002435,0.0004503505,0.0007536286,0.000530682,0.005437795],"category_scores_gemma":[0.000304247,0.000258487,0.0004114751,0.0003815143,0.0006681888,0.0004784521,0.000321852,0.0003898217,0.0001753347],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000534711,"about_ca_system_score_gemma":0.0006506891,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007946632,"about_ca_topic_score_gemma":0.006447021,"domain_scores_codex":[0.9998933,0.00001046746,0.000003273374,0.00001682948,0.00003381567,0.0000423207],"domain_scores_gemma":[0.9998415,0.00007941177,0.00001813184,0.00001662928,0.00001975973,0.00002461303],"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":[0.002657961,0.0006689213,0.01732363,0.001390541,0.0002814748,0.002474613,0.001137297,0.5526069,0.3589027,0.04572662,0.003277511,0.01355174],"study_design_scores_gemma":[0.0003674014,0.0004061484,0.01365315,0.00002416705,0.000053155,0.0001204764,0.0005522243,0.9253617,0.05386262,0.004149279,0.00137921,0.00007042626],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949613,0.00008851806,0.001061732,0.00008032237,0.00001941358,0.00001666697,0.0001555436,0.00004149253,0.003574973],"genre_scores_gemma":[0.9990795,0.00003572227,0.000356113,0.00001114673,0.000002352448,0.00000860575,0.00008079502,0.000007052186,0.0004187298],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007946632,"threshold_uncertainty_score":0.01819122,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008756947007250769,"score_gpt":0.2383842933342703,"score_spread":0.2296273463270195,"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."}}