{"id":{"repo_id":"ohiolink","oai_identifier":"oai:etd.ohiolink.edu:osu1365516163"},"canonical_url":"https://search.dev.ndltd.org/etd/ohiolink/oai:etd.ohiolink.edu:osu1365516163","repository":{"repo_id":"ohiolink","name":"OhioLINK","base_url":"https://etd.ohiolink.edu/acprod/odb_etd/ws/oai/oai"},"display":{"title":"First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W","abstract":"Accurate large-scale materials simulations depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals.","abstract_html":"Accurate large-scale materials simulations depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals.","abstract_has_math":false,"creators":["Fellinger, Michael Richard"],"institution":"The Ohio State University","degree_name":"Doctor of Philosophy","degree_level":"doctoral","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Wilkins, John"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-07-23","date_published":"2013-07-23","updated_at":"2026-07-24T03:37:31Z","subjects":["Physics","classical","interatomic","potential","EAM","embedded atom method","MEAM","modified embedded atom method","bcc","body centered","metals","V","vanadium","Nb","niobium","Ta","tantalum","Mo","molybdenum","W","tungsten","DFT","ab initio","first-principles","modeling","force matching"],"languages":["English"],"rights":["unrestricted","This thesis or dissertation is protected by copyright: all rights reserved. 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The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf","p.243","6.18 MB"]},{"key":"dc:title","label":"Title","values":["First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W"]}]}],"canonical_facts":{"dc:contributor":["Wilkins, John"],"dc:creator":["Fellinger, Michael Richard"],"dc:date":["2013-07-23"],"dc:description":["Accurate large-scale materials simulations depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals."],"dc:format":["application/pdf","p.243","6.18 MB"],"dc:identifier":["http://rave.ohiolink.edu/etdc/view?acc_num=osu1365516163"],"dc:language":["English"],"dc:publisher":["The Ohio State University / OhioLINK"],"dc:rights":["unrestricted","This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws."],"dc:subject":["Physics","classical","interatomic","potential","EAM","embedded atom method","MEAM","modified embedded atom method","bcc","body centered","metals","V","vanadium","Nb","niobium","Ta","tantalum","Mo","molybdenum","W","tungsten","DFT","ab initio","first-principles","modeling","force matching"],"dc:title":["First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W"],"dc:type":["Electronic Thesis or Dissertation"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["doctoral"],"thesis:degree_name":["Doctor of Philosophy"],"thesis:institution_name":["The Ohio State University"]},"updated_at":"2026-07-24T03:37:31Z"}