{"id":"W4392351325","doi":"10.1016/j.commatsci.2024.112914","title":"Study of lithium transport in Li2O component of the solid electrolyte interphase in lithium-ion batteries","year":2024,"lang":"en","type":"article","venue":"Computational Materials Science","topic":"Advancements in Battery Materials","field":"Engineering","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Hydro-Québec","keywords":"Monte Carlo method; Kinetic Monte Carlo; Electrolyte; Diffusion; Chemistry; Ion; Density functional theory; Chemical physics; Lithium (medication); Vacancy defect; Materials science; Thermodynamics; Atomic physics; Computational chemistry; Physical chemistry; Physics; Crystallography; Electrode","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":[0.0001615228,0.0002624219,0.0003518516,0.000245343,0.0004685609,0.0003556342,0.0004707654,0.0005525945,0.0005418969],"category_scores_gemma":[0.0003289437,0.0002062944,0.0003821483,0.0003038215,0.000380767,0.0005742824,0.0002453541,0.0004106406,0.00007001637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006964938,"about_ca_system_score_gemma":0.0005746484,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006229472,"about_ca_topic_score_gemma":0.003352671,"domain_scores_codex":[0.9999518,0.000005913834,0.000002108554,0.000009777248,0.00001947489,0.0000108629],"domain_scores_gemma":[0.9999301,0.00003348228,0.000008705327,0.00000454651,0.00001560517,0.00000750658],"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":[0.0001838835,0.000216505,0.005921929,0.0005351171,0.00008139978,0.0007925932,0.000410483,0.7516701,0.203652,0.02707029,0.0004090825,0.009056552],"study_design_scores_gemma":[0.00001113086,0.00006456715,0.0009519552,0.00001103812,0.00001554199,0.00003646639,0.00003733985,0.9851441,0.0125071,0.0008245685,0.0003844351,0.00001172789],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9846265,0.001117785,0.01103011,0.0001394747,0.00002628645,0.00002563278,0.00007781358,0.00004081608,0.002915687],"genre_scores_gemma":[0.9960074,0.0004669911,0.002959894,0.0000177895,0.000004199858,0.00002007006,0.0000577586,0.0000107694,0.0004552219],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006229472,"threshold_uncertainty_score":0.01238638,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01478176973151975,"score_gpt":0.2808139727538665,"score_spread":0.2660322030223468,"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."}}