Metallization of magnesium polyhydrides under pressure

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dc.authorid0000-0003-3859-6172en_US
dc.authorid0000-0003-0738-867Xen_US
dc.authorid0000-0002-6633-8480
dc.contributor.authorLonie, David C.
dc.contributor.authorHooper, James
dc.contributor.authorAltıntaş, Bahadır
dc.contributor.authorZurek, Eva
dc.date.accessioned2021-06-23T19:34:48Z
dc.date.available2021-06-23T19:34:48Z
dc.date.issued2013
dc.departmentBAİBÜ, Eğitim Fakültesi, Bilgisayar ve Öğretim Teknolojileri Eğitimi Bölümüen_US
dc.description.abstractEvolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH4, MgH12, and MgH16 are found to be thermodynamically stable with respect to decomposition into MgH2 and H-2 near 100 GPa, and all lie on the convex hull by 200 GPa. MgH4 contains two H- anions and one H-2 molecule per Mg2+ cation, whereas the hydrogenic sublattices of MgH12 and MgH16 are composed solely of Hd(2)(delta-) molecules. The high-hydrogen content stoichiometries have a large density of states at the Fermi level, and the T-c of MgH12 at 140 GPa is calculated to be nearly three times greater than that of the classic hydride, MgH2, at 180 GPa. DOI: 10.1103/PhysRevB.87.054107en_US
dc.identifier.doi10.1103/PhysRevB.87.054107
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-84874180876en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://arxiv.org/pdf/1301.4750.pdf
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7628
dc.identifier.volume87en_US
dc.identifier.wosWOS:000315143800001en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAltıntaş, Bahadır
dc.language.isoenen_US
dc.publisherAmer Physical Socen_US
dc.relation.ispartofPhysical Review Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleMetallization of magnesium polyhydrides under pressureen_US
dc.typeArticleen_US

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