{"id":"W2401523814","doi":"10.1142/s2047684116500081","title":"First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO","year":2016,"lang":"en","type":"article","venue":"International Journal of Computational Materials Science and Engineering","topic":"Nuclear Materials and Properties","field":"Materials Science","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Phonon; Thermal conductivity; Density functional theory; Heat capacity; Reciprocal lattice; Quantum; Materials science; Lattice (music); Thermal expansion; Work (physics); Physics; Thermodynamics; Condensed matter physics; 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":[0.001126669,0.0000948024,0.0002282209,0.000191832,0.00005106646,0.00009298716,0.0003576516,0.0000321987,0.00007640352],"category_scores_gemma":[0.0003471293,0.00005818007,0.0000327538,0.00007546105,0.0002212426,0.0006287797,0.0001263295,0.0000231952,0.000001885998],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005552685,"about_ca_system_score_gemma":0.0001369312,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002503493,"about_ca_topic_score_gemma":3.546045e-7,"domain_scores_codex":[0.9983426,0.00002843844,0.0006332617,0.0001173545,0.0007541426,0.0001241556],"domain_scores_gemma":[0.9983487,0.00007007067,0.0004383358,0.00006415499,0.00103015,0.00004856767],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000125691,0.00001937469,0.00003138201,0.00004650274,0.0000135067,0.000001814811,0.0001763673,0.04344536,0.9503956,0.005626806,0.000001840929,0.0001157783],"study_design_scores_gemma":[0.0002844989,0.0000726983,0.002907846,0.0006109666,0.000009707227,0.00006811847,0.00002186099,0.01077281,0.9842404,0.0008612931,0.00006760785,0.00008222996],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9931422,0.00008239798,0.005081891,0.0001945815,0.001414017,0.00005264572,0.0000184026,0.000008360129,0.000005530927],"genre_scores_gemma":[0.9939234,0.00002660107,0.005859606,0.000008677833,0.0001691418,8.891928e-7,2.715147e-7,0.000009073175,0.000002296645],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03384478,"threshold_uncertainty_score":0.2372514,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03488075864473339,"score_gpt":0.2515717621053429,"score_spread":0.2166910034606095,"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."}}