{"id":"https://openalex.org/W2019446255","doi":"https://doi.org/10.1016/j.gca.2011.04.004","title":"First principles molecular dynamics simulations of diopside (CaMgSi2O6) liquid to high pressure","display_name":"First principles molecular dynamics simulations of diopside (CaMgSi2O6) liquid to high pressure","publication_year":2011,"publication_date":"2011-04-18","ids":{"openalex":"https://openalex.org/W2019446255","doi":"https://doi.org/10.1016/j.gca.2011.04.004","mag":"2019446255"},"language":"en","primary_location":{"id":"doi:10.1016/j.gca.2011.04.004","doi":"https://doi.org/10.1016/j.gca.2011.04.004","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.gca.2011.04.004","pdf_url":null,"source":{"id":"https://openalex.org/S7538555","display_name":"Geochimica et Cosmochimica Acta","issn_l":"0016-7037","issn":["0016-7037","1872-9533"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Geochimica et Cosmochimica Acta","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113577661","display_name":"Ni Sun","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ni Sun","raw_affiliation_strings":["Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48109, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48109, USA","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055320146","display_name":"Lars P. Stixrude","orcid":"https://orcid.org/0000-0003-3778-2432","observed_orcids":["https://orcid.org/0000-0003-3778-2432"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Lars Stixrude","raw_affiliation_strings":["Department of Earth Sciences, University College London, London, WC1E 6BT, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Earth Sciences, University College London, London, WC1E 6BT, UK","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058876505","display_name":"Nico de Koker","orcid":"https://orcid.org/0000-0002-5011-1935","observed_orcids":["https://orcid.org/0000-0002-5011-1935"]},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Nico de Koker","raw_affiliation_strings":["Bayerisches Geoinstitut, Universit\u00e4t Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bayerisches Geoinstitut, Universit\u00e4t Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077590720","display_name":"Bijaya B. Karki","orcid":"https://orcid.org/0000-0003-2428-0206","observed_orcids":["https://orcid.org/0000-0003-2428-0206"]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bijaya B. Karki","raw_affiliation_strings":["Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803, USA","Department of Geology and Geophysics, Louisiana State University, Baton Rouge, Louisiana 70803, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803, USA","institution_ids":["https://openalex.org/I121820613"]},{"raw_affiliation_string":"Department of Geology and Geophysics, Louisiana State University, Baton Rouge, Louisiana 70803, USA","institution_ids":["https://openalex.org/I121820613"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055320146"],"corresponding_institution_ids":["https://openalex.org/I45129253"],"apc_list":{"value":4090,"currency":"USD","value_usd":4090},"apc_paid":null,"fwci":5.0253,"has_fulltext":false,"cited_by_count":76,"citation_normalized_percentile":{"value":0.94645064,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"75","issue":"13","first_page":"3792","last_page":"3802"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10001","display_name":"Geological and Geochemical Analysis","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1906","display_name":"Geochemistry and Petrology"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/diopside","display_name":"diopside","score":0.9639999866485596},{"id":"https://openalex.org/keywords/high-pressure","display_name":"high pressure","score":0.9049999713897705},{"id":"https://openalex.org/keywords/liquid-structure","display_name":"liquid structure","score":0.7419999837875366},{"id":"https://openalex.org/keywords/gruneisen-parameter","display_name":"Gr\u00fcneisen parameter","score":0.8410000205039978},{"id":"https://openalex.org/keywords/density","display_name":"density","score":0.7260000109672546},{"id":"https://openalex.org/keywords/core-mantle-boundary","display_name":"core-mantle boundary","score":0.7210000157356262},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.6179999709129333}],"concepts":[{"id":"https://openalex.org/C2777018398","wikidata":"https://www.wikidata.org/wiki/Q316671","display_name":"Diopside","level":2,"score":0.8652686476707458},{"id":"https://openalex.org/C67236022","wikidata":"https://www.wikidata.org/wiki/Q4364434","display_name":"Mantle (geology)","level":2,"score":0.76955246925354},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.6105067729949951},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5813427567481995},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.42883992195129395},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40543264150619507},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3624364137649536},{"id":"https://openalex.org/C199289684","wikidata":"https://www.wikidata.org/wiki/Q83353","display_name":"Mineralogy","level":1,"score":0.29771456122398376},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.19938042759895325},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17095208168029785},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.13430076837539673},{"id":"https://openalex.org/C17409809","wikidata":"https://www.wikidata.org/wiki/Q161764","display_name":"Geochemistry","level":1,"score":0.0847829282283783}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1016/j.gca.2011.04.004","doi":"https://doi.org/10.1016/j.gca.2011.04.004","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.gca.2011.04.004","pdf_url":null,"source":{"id":"https://openalex.org/S7538555","display_name":"Geochimica et Cosmochimica Acta","issn_l":"0016-7037","issn":["0016-7037","1872-9533"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Geochimica et Cosmochimica Acta","raw_type":"journal-article"},{"id":"pmh:oai:digitalcommons.lsu.edu:geo_pubs-2440","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.lsu.edu/geo_pubs/1441","pdf_url":null,"source":{"id":"https://openalex.org/S4210169993","display_name":"Civil War Book Review","issn_l":"1528-6592","issn":["1528-6592"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310315936","host_organization_name":"Louisiana State University","host_organization_lineage":["https://openalex.org/P4310315936"],"host_organization_lineage_names":["Louisiana State University"],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Publications","raw_type":"text"},{"id":"pmh:oai:repository.lsu.edu:geo_pubs-2440","doi":null,"is_oa":false,"landing_page_url":"https://repository.lsu.edu/geo_pubs/1441","pdf_url":null,"source":{"id":"https://openalex.org/S4210169993","display_name":"Civil War Book Review","issn_l":"1528-6592","issn":["1528-6592"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310315936","host_organization_name":"Louisiana State University","host_organization_lineage":["https://openalex.org/P4310315936"],"host_organization_lineage_names":["Louisiana State University"],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Publications","raw_type":"text"},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:1327042","doi":null,"is_oa":false,"landing_page_url":"http://discovery.ucl.ac.uk/1327042/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"GEOCHIM COSMOCHIM AC , 75 (13) 3792 - 3802. (2011)","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7235972877","display_name":"Magma generation and transport throughout the Earth's mantle: ab initio simulation of silicate melts","funder_award_id":"NE/F017871/1","funder_id":"https://openalex.org/F4320334631","funder_display_name":"Natural Environment Research Council"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320334631","display_name":"Natural Environment Research Council","ror":"https://ror.org/02b5d8509"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":61,"referenced_works":["https://openalex.org/W1614843501","https://openalex.org/W1964081581","https://openalex.org/W1964385177","https://openalex.org/W1964927447","https://openalex.org/W1965929071","https://openalex.org/W1966040672","https://openalex.org/W1967263714","https://openalex.org/W1970315446","https://openalex.org/W1973256675","https://openalex.org/W1974258862","https://openalex.org/W1977833674","https://openalex.org/W1982869380","https://openalex.org/W1994527222","https://openalex.org/W1995253253","https://openalex.org/W1998366223","https://openalex.org/W1998959670","https://openalex.org/W2007554483","https://openalex.org/W2008726764","https://openalex.org/W2013420481","https://openalex.org/W2015056229","https://openalex.org/W2015423321","https://openalex.org/W2017196167","https://openalex.org/W2021663491","https://openalex.org/W2026444402","https://openalex.org/W2026907619","https://openalex.org/W2032055022","https://openalex.org/W2037501005","https://openalex.org/W2043577796","https://openalex.org/W2044615495","https://openalex.org/W2044781850","https://openalex.org/W2045304895","https://openalex.org/W2046001409","https://openalex.org/W2050729144","https://openalex.org/W2050755530","https://openalex.org/W2052314117","https://openalex.org/W2057181841","https://openalex.org/W2068062651","https://openalex.org/W2072355609","https://openalex.org/W2072718678","https://openalex.org/W2074000287","https://openalex.org/W2075877487","https://openalex.org/W2083222334","https://openalex.org/W2087854013","https://openalex.org/W2091672108","https://openalex.org/W2099704239","https://openalex.org/W2108146314","https://openalex.org/W2110908926","https://openalex.org/W2113114085","https://openalex.org/W2122544092","https://openalex.org/W2140614300","https://openalex.org/W2140944900","https://openalex.org/W2151517524","https://openalex.org/W2154062336","https://openalex.org/W2155178109","https://openalex.org/W2156166746","https://openalex.org/W2164997339","https://openalex.org/W2171841761","https://openalex.org/W3129223732","https://openalex.org/W3140929190","https://openalex.org/W4246818207","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1531825372","https://openalex.org/W1973040227","https://openalex.org/W2013420481","https://openalex.org/W2101461230","https://openalex.org/W2020680513","https://openalex.org/W2032055022","https://openalex.org/W2054675376","https://openalex.org/W1970531858","https://openalex.org/W1964927447","https://openalex.org/W2393901768"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":3}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
