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Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-6059-6833
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Max Planck Inst Eisenforsch GmbH, Germany.
2018 (Engelska)Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, nr 17, artikel-id 174104Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We perform first-principles calculations to investigate the phase stability of boron carbide, concentrating on the recently proposed alternative structural models composed not only of the regularly studied B11Cp(CBC) and B-12(CBC), but also of B-12(CBCB) and B-12(B-4). We find that a combination of the four structural motifs can result in low-energy electron precise configurations of boron carbide. Among several considered configurations within the composition range of B10.5C and B4C, we identify in addition to the regularly studied B11Cp(CBC) at the composition of B4C two low-energy configurations, resulting in a new view of the B-C convex hull. Those are [B-12(CBC)](0.67)[B-12(B-4)](0.33) and [B-12(CBC)](0.67)[B-12(CBCB)](0.33), corresponding to compositions of B10.5C and B6.67C, respectively. As a consequence, B-12(CBC) at the composition of B6.5C, previously suggested in the literature as a stable configuration of boron carbide, is no longer part of the B-C convex hull. By inspecting the electronic density of states as well as the elastic moduli, we find that the alternative models of boron carbide can provide a reasonably good description for electronic and elastic properties of the material in comparison with the experiments, highlighting the importance of considering B-12(CBCB) and B-12(B-4), together with the previously proposed B11Cp(CBC) and B-12(CBC), as the crucial ingredients for modeling boron carbide with compositions throughout the single-phase region.

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AMER PHYSICAL SOC , 2018. Vol. 97, nr 17, artikel-id 174104
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URN: urn:nbn:se:liu:diva-148384DOI: 10.1103/PhysRevB.97.174104ISI: 000433010000001OAI: oai:DiVA.org:liu-148384DiVA, id: diva2:1218964
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Funding Agencies|Swedish Research Council (VR) [2014-6336, 2014-4750]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Tillgänglig från: 2018-06-15 Skapad: 2018-06-15 Senast uppdaterad: 2018-08-29

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Ektarawong, AnnopSimak, SergeyAlling, Björn
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