{"id":"W3110119943","doi":"10.1080/08927022.2020.1836370","title":"Considerations when calculating the mechanical properties of single crystals and bulk polycrystals from molecular dynamics simulations","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"High-pressure geophysics and materials","field":"Earth and Planetary Sciences","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Molecular dynamics; Materials science; Interatomic potential; Elastic modulus; Crystallite; Crystal (programming language); Poisson distribution; Single crystal; Thermodynamics; Statistical physics; Stress (linguistics); Moduli; Tension (geology); Poisson's ratio; Orientation (vector space); Ultimate tensile strength; Physics; Computational chemistry; Mathematics; Chemistry; Crystallography; Composite material; Geometry; Computer science","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":[0.002980979,0.001002291,0.001386772,0.00111404,0.00142511,0.001809764,0.002671296,0.001614814,0.003105788],"category_scores_gemma":[0.01763761,0.0008397572,0.000834535,0.001316063,0.0009171195,0.003032877,0.001275651,0.002744806,0.0008775272],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001079271,"about_ca_system_score_gemma":0.001741192,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01067827,"about_ca_topic_score_gemma":0.01912476,"domain_scores_codex":[0.9988661,0.0003673086,0.00008612339,0.00007414125,0.0005257841,0.00008055567],"domain_scores_gemma":[0.9938598,0.004666868,0.0002050273,0.0004085213,0.0007169998,0.0001426503],"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":[0.0001764764,0.0001460144,0.003638587,0.00092085,0.0001388162,0.0005788917,0.0005233048,0.8777019,0.01669341,0.06371511,0.003959973,0.0318066],"study_design_scores_gemma":[0.00004067932,0.00005565455,0.0008195655,0.0001926179,0.00003224699,0.0001278878,0.0001999385,0.9604781,0.009199735,0.02085205,0.007951828,0.00004975054],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3171615,0.008061734,0.6191111,0.006941945,0.0008929847,0.0006951565,0.002950996,0.003872641,0.04031195],"genre_scores_gemma":[0.6741974,0.004933681,0.3082746,0.0008324554,0.000129904,0.001044939,0.001407638,0.003392962,0.005786404],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01067827,"threshold_uncertainty_score":0.02123219,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02539520521719984,"score_gpt":0.210753953709548,"score_spread":0.1853587484923482,"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."}}