English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system

Ektarawong, A., Simak, S. I., & Alling, B. (2017). First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B, 96(2): 024202. doi:10.1103/PhysRevB.96.024202.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0001-64D1-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-64D2-1
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Ektarawong, A.1, Author              
Simak, Sergei I.2, Author              
Alling, Björn3, 4, Author              
Affiliations:
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              

Content

show
hide
Free keywords: BRILLOUIN-ZONE INTEGRATIONS; TOTAL-ENERGY CALCULATIONS; BORON-RICH SOLIDS; WAVE BASIS-SET; BLACK PHOSPHORUS; CRYSTAL-GROWTH; PHOSPHIDE; SEMICONDUCTORS; PRESSURE; B12AS2Physics;
 Abstract: 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.

Details

show
hide
Language(s): eng - English
 Dates: 20172017-07-17
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (2) Sequence Number: 024202 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008