First-principles study of the melting temperature of MgO
Using first principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method...
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| Veröffentlicht in: | Physical review. B 2019-05, Vol.99 (18), p.184103, Article 184103 |
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| container_title | Physical review. B |
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| creator | Rang, Max Kresse, Georg |
| description | Using first principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT. The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory. The predicted melting temperature is TmRPA=3043±86K and the values obtained with the PBE and SCAN functionals are TmPBE=2747±59K and TmSCAN=3032±53K. |
| doi_str_mv | 10.1103/PhysRevB.99.184103 |
| format | Article |
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The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT. The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory. The predicted melting temperature is TmRPA=3043±86K and the values obtained with the PBE and SCAN functionals are TmPBE=2747±59K and TmSCAN=3032±53K.</description><identifier>ISSN: 2469-9950</identifier><identifier>EISSN: 2469-9969</identifier><identifier>DOI: 10.1103/PhysRevB.99.184103</identifier><language>eng</language><publisher>College Park: American Physical Society</publisher><subject>First principles ; Free energy ; Magnesium oxide ; Mathematical analysis ; Melt temperature ; Melting points ; Molecular dynamics ; Periclase ; Perturbation theory</subject><ispartof>Physical review. 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The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT. The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory. The predicted melting temperature is TmRPA=3043±86K and the values obtained with the PBE and SCAN functionals are TmPBE=2747±59K and TmSCAN=3032±53K.</description><subject>First principles</subject><subject>Free energy</subject><subject>Magnesium oxide</subject><subject>Mathematical analysis</subject><subject>Melt temperature</subject><subject>Melting points</subject><subject>Molecular dynamics</subject><subject>Periclase</subject><subject>Perturbation theory</subject><issn>2469-9950</issn><issn>2469-9969</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNo9kE9LAzEQxYMoWGq_gKcFz1snm90kc9RirVCpiJ5Dm520W7p_TLJCv71bqp5mePN4w_sxdsthyjmI-7fdMbzT9-MUccp1PkgXbJTlElNEiZf_ewHXbBLCHgC4BFSAI6bnlQ8x7XzV2Ko7UEhC7Mtj0rok7iip6RCrZptEqjvy69h7Op1et6sbduXWh0CT3zlmn_Onj9kiXa6eX2YPy9QKjjFFyq11AiWUbiMyibYcFIHOKkHWFkrpsuSlg1xxkedWC82BlCo2OgOhQYzZ3Tm38-1XTyGafdv7ZnhpsqwopBSyOLmys8v6NgRPzgyN6rU_Gg7mBMn8QTKI5gxJ_AAC0VsI</recordid><startdate>20190510</startdate><enddate>20190510</enddate><creator>Rang, Max</creator><creator>Kresse, Georg</creator><general>American Physical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20190510</creationdate><title>First-principles study of the melting temperature of MgO</title><author>Rang, Max ; Kresse, Georg</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-9e4ccf3960dfb3269cde4c39fc73ecc5778dd1df0471344c83810e775b8203803</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>First principles</topic><topic>Free energy</topic><topic>Magnesium oxide</topic><topic>Mathematical analysis</topic><topic>Melt temperature</topic><topic>Melting points</topic><topic>Molecular dynamics</topic><topic>Periclase</topic><topic>Perturbation theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rang, Max</creatorcontrib><creatorcontrib>Kresse, Georg</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical review. B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rang, Max</au><au>Kresse, Georg</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study of the melting temperature of MgO</atitle><jtitle>Physical review. B</jtitle><date>2019-05-10</date><risdate>2019</risdate><volume>99</volume><issue>18</issue><spage>184103</spage><pages>184103-</pages><artnum>184103</artnum><issn>2469-9950</issn><eissn>2469-9969</eissn><abstract>Using first principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT. The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory. The predicted melting temperature is TmRPA=3043±86K and the values obtained with the PBE and SCAN functionals are TmPBE=2747±59K and TmSCAN=3032±53K.</abstract><cop>College Park</cop><pub>American Physical Society</pub><doi>10.1103/PhysRevB.99.184103</doi><oa>free_for_read</oa></addata></record> |
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| subjects | First principles Free energy Magnesium oxide Mathematical analysis Melt temperature Melting points Molecular dynamics Periclase Perturbation theory |
| title | First-principles study of the melting temperature of MgO |
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