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dc.contributor.authorCazorla, Claudio
dc.contributor.authorGould, Tim
dc.date.accessioned2019-09-19T01:36:56Z
dc.date.available2019-09-19T01:36:56Z
dc.date.issued2019
dc.identifier.issn2375-2548en_US
dc.identifier.doi10.1126/sciadv.aau5832en_US
dc.identifier.urihttp://hdl.handle.net/10072/387509
dc.description.abstractBoron nitride (BN) is a material with outstanding technological promise due to its exceptional thermochemical stability, structural, electronic, and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic stability of its most common polymorphs (diamond-like cubic and graphite-like hexagonal) has not been resolved satisfactorily because of the crucial role played by kinetic factors in the formation of BN phases at high temperatures and pressures (experiments) and by competing bonding and electrostatic and many-body dispersion forces in BN cohesion (theory). This lack of understanding hampers the development of potential technological applications and challenges the boundaries of fundamental science. Here, we use high-level first-principles theories that correctly reproduce all important electronic interactions (the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation) to estimate with unprecedented accuracy the energy differences between BN polymorphs and thus overcome the accuracy hurdle that hindered previous theoretical studies. We show that the ground-state phase of BN is cubic and that the frequently observed hexagonal polymorph becomes entropically stabilized over the cubic at temperatures slightly above ambient conditions (Tc→h = 335 ± 30 K). We also reveal a low-symmetry monoclinic phase that is extremely competitive with the other low-energy polymorphs and that could explain the origins of the experimentally observed “compressed h-BN” phase. Our theoretical findings therefore should stimulate new experimental efforts in bulk BN and promote the use of high-level theories in modeling of technologically relevant van der Waals materials.en_US
dc.description.peerreviewedYesen_US
dc.languageEnglishen_US
dc.language.isoeng
dc.publisherAmerican Association for the Advancement of Scienceen_US
dc.relation.ispartofissue1en_US
dc.relation.ispartofjournalScience Advancesen_US
dc.relation.ispartofvolume5en_US
dc.subject.keywordsScience & Technologyen_US
dc.subject.keywordsMultidisciplinary Sciencesen_US
dc.subject.keywordsScience & Technology - Other Topicsen_US
dc.subject.keywordsRANDOM-PHASE-APPROXIMATIONen_US
dc.subject.keywordsDER-WAALS INTERACTIONSen_US
dc.titlePolymorphism of bulk boron nitrideen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Articlesen_US
dcterms.bibliographicCitationCazorla, C; Gould, T, Polymorphism of bulk boron nitride, Science Advances, 2019, 5 (1)en_US
dcterms.dateAccepted2018-12-04
dcterms.licensehttp://creativecommons.org/licenses/by-nc/4.0/en_US
dc.date.updated2019-09-19T01:33:01Z
dc.description.versionVersion of Record (VoR)en_US
gro.rights.copyright© The Author(s) 2019. This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license, which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.en_US
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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