{"paper":{"title":"Thermal effects on lattice strain in hcp Fe under pressure","arxiv_id":"cond-mat/0602502","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2006-02-21T20:10:42+00:00","version_compiled":"v4"},"notice":"Every quoted sentence is the authors' text from the arXiv listing abstract. Labels and probabilities are the outputs of classifier-1.13-20260917 on the question bank abstract-p1-20260923, exactly as returned. No sentence in this record was written by a language model.","schema":"pith.compiled-record/v0","status":"compiled","abstract":{"source":"arXiv listing abstract v4","sentences":[{"i":0,"p":0.79,"id":"s0","own":true,"role":"method","text":"We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a tight-binding total-energy method.","hedge":{"p":0.94,"label":"asserted"},"own_p":0.96,"main_claim_p":0.05,"quantitative":false,"quantitative_p":0.09,"role_probabilities":{"gap":0.0,"method":0.79,"result":0.0,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.21,"interpretation":0.0}},{"i":1,"p":0.99,"id":"s1","own":true,"role":"result","text":"The tight-binding model shows excellent agreement with the all-electron LMTO method.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.86,"main_claim_p":0.09,"quantitative":false,"quantitative_p":0.47,"role_probabilities":{"gap":0.0,"method":0.01,"result":0.99,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.0}},{"i":2,"p":1.0,"id":"s2","own":true,"role":"result","text":"When hcp structure is stable, the calculated geometric mean frequency and Helmholtz free energy of hcp Fe from PIC and linear response lattice dynamics agree very well, as does the axial ratio as a function of temperature and pressure.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.93,"main_claim_p":0.24,"quantitative":true,"quantitative_p":0.79,"role_probabilities":{"gap":0.0,"method":0.0,"result":1.0,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.0}},{"i":3,"p":1.0,"id":"s3","own":true,"role":"result","text":"On-site anharmonicity proves to be small up to the melting temperature, and PIC gives a good estimate of its sign and magnitude.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.92,"main_claim_p":0.1,"quantitative":true,"quantitative_p":0.69,"role_probabilities":{"gap":0.0,"method":0.0,"result":1.0,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.0}},{"i":4,"p":0.95,"id":"s4","own":true,"role":"limitation","text":"At low pressures, hcp Fe becomes dynamically unstable at large c/a ratios, and the PIC model might fail where the structure approaches lattice instability.","hedge":{"p":0.49,"label":"speculative"},"own_p":0.79,"main_claim_p":0.06,"quantitative":false,"quantitative_p":0.18,"role_probabilities":{"gap":0.0,"method":0.0,"result":0.05,"background":0.0,"limitation":0.95,"future_work":0.0,"contribution":0.0,"interpretation":0.0}},{"i":5,"p":0.99,"id":"s5","own":true,"role":"interpretation","text":"The PIC approximation describes well the vibrational behavior away from the instability, and thus is a reasonable approach to compute high temperature properties of materials.","hedge":{"p":0.83,"label":"asserted"},"own_p":0.74,"main_claim_p":0.54,"quantitative":false,"quantitative_p":0.06,"role_probabilities":{"gap":0.0,"method":0.0,"result":0.01,"background":0.0,"limitation":0.0,"future_work":0.0,"contribution":0.0,"interpretation":0.99}},{"i":6,"p":0.92,"id":"s6","own":true,"role":"result","text":"Our results show significant differences from earlier PIC studies, which gave much larger axial ratio increases with increasing temperature, or reported large differences between PIC and lattice dynamics results.","hedge":{"p":1.0,"label":"asserted"},"own_p":0.71,"main_claim_p":0.19,"quantitative":true,"quantitative_p":0.89,"role_probabilities":{"gap":0.02,"method":0.0,"result":0.92,"background":0.01,"limitation":0.0,"future_work":0.0,"contribution":0.02,"interpretation":0.03}}]},"compiled":{"main_claim":{"p":0.97,"text":"The PIC approximation describes well the vibrational behavior away from the instability, and thus is a reasonable approach to compute high temperature properties of materials.","location":"abstract s5","hedge_strength":{"p":0.83,"label":"asserted"}},"provenance":{"route":{"via":"OpenRouter","model":"classifier-1.13","endpoint":"https://openrouter.ai/api/v1/systemone","provider":"TypeSafe"},"packing":"one request per paper","requests":1,"input_tokens":5710,"cost_usd_reported":0.00024},"compiled_at":"2026-09-23","bank_version":"abstract-p1-20260923","model_version":"classifier-1.13-20260917","abstract_states":{"claims_first":0.03,"states_limitation":0.94,"human_participants":0.01,"controlled_comparison":0.22,"randomized_assignment":0.01,"states_quantitative_result":0.1,"compares_with_prior_results":0.98,"mentions_code_or_data_availability":0.02},"evidential_basis":{"p":1.0,"value":"simulation or computation","probabilities":{"argument":0.0,"literature":0.0,"proof_or_derivation":0.0,"analysis_of_existing_data":0.0,"observation_or_experiment":0.0,"simulation_or_computation":1.0}},"contribution_type":{"p":1.0,"value":"simulation study","probabilities":{"review":0.0,"method_or_tool":0.0,"empirical_study":0.0,"simulation_study":1.0,"theoretical_result":0.0,"dataset_or_benchmark":0.0,"position_or_commentary":0.0}},"contribution_statement":{"p":0.9,"text":"We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a tight-binding total-energy method.","location":"abstract s0"}},"coverage":{"tier":"abstract","levels_run":["P abstract"],"not_examined":["full text","figures and tables","references and citing sentences","relations to other papers"],"sources_read":["arXiv listing abstract v4"],"levels_not_run":["S sections","T body sentences","C citations","R cross-paper relations"],"sentences_examined":7,"sentences_in_abstract":7},"measured_accuracy":{"url":"https://pith.science/accuracy","measured_on":"2026-10-02","method":"two independent model families labelled a fresh random sample blind; the figure is how often the published label matches their consensus","sentence_role_agreement":0.92,"main_claim_agreement":0.908,"typed_citation_agreement":0.933,"typed_citation_agreement_95_interval":[0.917,0.945],"review_comments_accurate":0.758,"review_comments_accurate_95_interval":[0.684,0.82],"review_caught_admitted_error_found_or_related":0.448}}