{"id":"W2565330233","doi":"10.1002/pssb.201600408","title":"Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set‐ups","year":2016,"lang":"en","type":"article","venue":"physica status solidi (b)","topic":"Nuclear Materials and Properties","field":"Materials Science","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"ReaxFF; Adsorption; Density functional theory; Materials science; Diffusion; Surface diffusion; Chemical physics; Atomic diffusion; Force field (fiction); Nanotechnology; Molecular dynamics; Computational chemistry; Thermodynamics; Chemistry; Physical chemistry; Computer science; Crystallography; Interatomic potential","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":[0.0002782312,0.0003267911,0.0002634414,0.0002048463,0.0002234428,0.000363084,0.0005350691,0.0005208369,0.000498362],"category_scores_gemma":[0.0006177868,0.0001787658,0.0001875775,0.0001416868,0.0004642732,0.0006585688,0.0004132572,0.0005960473,0.0001266944],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003812143,"about_ca_system_score_gemma":0.0002799605,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001296251,"about_ca_topic_score_gemma":0.0009671237,"domain_scores_codex":[0.9999201,0.0000200082,0.000003616457,0.00001452373,0.00002987501,0.00001188601],"domain_scores_gemma":[0.999861,0.00007751789,0.00001229927,0.00002205369,0.00001784638,0.00000920556],"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":[0.0001478266,0.0003647223,0.003882856,0.0008525763,0.00004644751,0.0005700654,0.0003343744,0.4116553,0.4107193,0.1172407,0.001181625,0.05300428],"study_design_scores_gemma":[0.00001700226,0.0001255896,0.0008473403,0.00002837459,0.000007133136,0.0001158672,0.00007475666,0.9529172,0.0356761,0.008213825,0.001956955,0.00001980828],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.8532082,0.002282707,0.1371204,0.000553581,0.00004389435,0.00006152834,0.0001072447,0.0002009098,0.006421433],"genre_scores_gemma":[0.9266224,0.00135714,0.07055363,0.00006241406,0.00001159439,0.0001036486,0.000111145,0.00005779308,0.001120228],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.001296251,"threshold_uncertainty_score":0.002765954,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1689232795375238,"score_gpt":0.3297834638670422,"score_spread":0.1608601843295184,"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."}}