{"id":"W1989701810","doi":"10.1103/physrevb.79.064301","title":"Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations","year":2009,"lang":"en","type":"article","venue":"Physical Review B","topic":"Thermal properties of materials","field":"Materials Science","cited_by":359,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Anharmonicity; Phonon; Thermal conductivity; Molecular dynamics; Condensed matter physics; Lattice (music); Boltzmann equation; Physics; Relaxation (psychology); Materials science; Debye model; Statistical physics; Thermodynamics; Quantum mechanics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002076096,0.0001979274,0.0004085222,0.00001414101,0.0001682349,0.0001136968,0.0001199256,0.00003814486,0.00006704032],"category_scores_gemma":[0.0002444428,0.0001524182,0.0000473291,0.00006181851,0.0001274963,0.0004361962,0.0001127362,0.0001132494,0.00003162646],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001028561,"about_ca_system_score_gemma":0.00003632732,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002373561,"about_ca_topic_score_gemma":0.00002102265,"domain_scores_codex":[0.9987397,0.000207887,0.0002803778,0.0003514768,0.000190018,0.0002305472],"domain_scores_gemma":[0.9993148,0.0001064364,0.0001331709,0.0002814179,0.00006716728,0.00009702787],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00002041955,0.00009165137,0.0002540505,0.0002177547,0.00001306593,0.000002684113,0.000192133,0.0003668548,0.9933211,0.00140936,0.000002387863,0.004108498],"study_design_scores_gemma":[0.001243031,0.000385488,0.03353799,0.003533622,0.0008757841,0.0000225987,0.0001117092,0.7115637,0.2379798,0.009192047,0.0001398451,0.001414352],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9903947,0.007112992,0.0001685533,0.001437973,0.0000635285,0.0004744938,0.0001376602,0.00009256487,0.0001175442],"genre_scores_gemma":[0.9986448,0.0003180988,0.0004077145,0.0004712527,0.00008229163,0.00001407461,0.00003037727,0.00001878225,0.00001266804],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7553414,"threshold_uncertainty_score":0.6215432,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03134276679961337,"score_gpt":0.2790309087067693,"score_spread":0.247688141907156,"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."}}