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Title: Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?

Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PH n, n = 1 - 6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with respect to decomposition into the elemental phases, as well as PH 2 and H 2. Three metallic PH 2 phases were found to be dynamically stable and superconducting between 100-200 GPa. One of these contains five formula units in the primitive cell and has C2=m symmetry (5FU-C2=m). It is comprised of 1D periodic PH 3-PH-PH 2-PH-PH 3 oligomers. Two structurally related phases consisting of phosphorous atoms that are octahedrally coordinated by four phosphorous atoms in the equatorial positions and two hydrogen atoms in the axial positions (I4=mmm and 2FU-C 2=m) were the most stable phases between 160-200 GPa. Their superconducting critical temperatures (Tc) were computed as being 70 and 76 K, respectively, via the Allen-Dynes modified McMillan formula and using a value of 0.1 for the Coulomb pseudopotential, . Our results suggest that the superconductivity recently observed by Drozdov, Eremets and Troyan when phosphine was subject to pressures of 207 GPa in a diamond anvil cell may result frommore » these, and other, decomposition products of phosphine.« less
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. State Univ. of New York (SUNY), Buffalo, NY (United States)
Publication Date:
Grant/Contract Number:
NA0002006
Type:
Published Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 138; Journal Issue: 6; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Research Org:
Carnegie Inst. of Washington, Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1411501
Alternate Identifier(s):
OSTI ID: 1338334

Shamp, Andrew, Terpstra, Tyson, Bi, Tiange, Falls, Zackary, Avery, Patrick, and Zurek, Eva. Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?. United States: N. p., Web. doi:10.1021/jacs.5b10180.
Shamp, Andrew, Terpstra, Tyson, Bi, Tiange, Falls, Zackary, Avery, Patrick, & Zurek, Eva. Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?. United States. doi:10.1021/jacs.5b10180.
Shamp, Andrew, Terpstra, Tyson, Bi, Tiange, Falls, Zackary, Avery, Patrick, and Zurek, Eva. 2016. "Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?". United States. doi:10.1021/jacs.5b10180.
@article{osti_1411501,
title = {Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?},
author = {Shamp, Andrew and Terpstra, Tyson and Bi, Tiange and Falls, Zackary and Avery, Patrick and Zurek, Eva},
abstractNote = {Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1 - 6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with respect to decomposition into the elemental phases, as well as PH2 and H2. Three metallic PH2 phases were found to be dynamically stable and superconducting between 100-200 GPa. One of these contains five formula units in the primitive cell and has C2=m symmetry (5FU-C2=m). It is comprised of 1D periodic PH3-PH-PH2-PH-PH3 oligomers. Two structurally related phases consisting of phosphorous atoms that are octahedrally coordinated by four phosphorous atoms in the equatorial positions and two hydrogen atoms in the axial positions (I4=mmm and 2FU-C2=m) were the most stable phases between 160-200 GPa. Their superconducting critical temperatures (Tc) were computed as being 70 and 76 K, respectively, via the Allen-Dynes modified McMillan formula and using a value of 0.1 for the Coulomb pseudopotential, . Our results suggest that the superconductivity recently observed by Drozdov, Eremets and Troyan when phosphine was subject to pressures of 207 GPa in a diamond anvil cell may result from these, and other, decomposition products of phosphine.},
doi = {10.1021/jacs.5b10180},
journal = {Journal of the American Chemical Society},
number = 6,
volume = 138,
place = {United States},
year = {2016},
month = {2}
}