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First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-6059-6833
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Institute Eisenforsch GmbH, Germany.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 2, article id 024202Article in journal (Refereed) Published
Abstract [en]

We examine the thermodynamic stability of compounds and alloys in the ternary B-As-P system theoretically using first-principles calculations. We demonstrate that the icosahedral B12As2 is the only stable compound in the binary B-As system, while the zinc-blende BAs is thermodynamically unstable with respect to B12As2 and the pure arsenic phase at 0 K, and increasingly so at higher temperature, suggesting that BAs may merely exist as a metastable phase. On the contrary, in the binary B-P system, both zinc-blende BP and icosahedral B12P2 are predicted to be stable. As for the binary As-P system, As1-xPx disordered alloys are predicted at elevated temperature-for example, a disordered solid solution of up to similar to 75 at.% As in black phosphorus as well as a small solubility of similar to 1 at.% P in gray arsenic at T = 750 K, together with the presence of miscibility gaps. The calculated large solubility of As in black phosphorus explains the experimental syntheses of black-phosphorus-type As1-xPx alloys with tunable compositions, recently reported in the literature. We investigate the phase stabilities in the ternary B-As-P system and demonstrate a high tendency for a formation of alloys in the icosahedral B-12(As1-xPx)(2) structure by intermixing of As and P atoms at the diatomic chain sites. The phase diagram displays noticeable mutual solubility of the icosahedral subpnictides in each other even at room temperature as well as a closure of a pseudobinary miscibility gap around 900 K. As for pseudobinary BAs1-xPx alloys, only a tiny amount of BAs is predicted to be able to dissolve in BP to form the BAs1-xPx disordered alloys at elevated temperature. For example, less than 5% of BAs can dissolve in BP at T = 1000 K. The small solubility limit of BAs in BP is attributed to the thermodynamic instability of BAs with respect to B12As2 and As.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 2, article id 024202
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-139554DOI: 10.1103/PhysRevB.96.024202ISI: 000405697700005OAI: oai:DiVA.org:liu-139554DiVA, id: diva2:1130127
Note

Funding Agencies|Swedish Research Council (VR) [621-2011-4417, 2014-4750]; International Career Grant [330-2014-6336]; Marie Sklodowska Curie Actions [INCA 600398]; CeNano at Linkoping University; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2017-08-08 Created: 2017-08-08 Last updated: 2018-08-14

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