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Title: High-pressure structures of yttrium hydrides

In this study, the crystal structures of YH 3 and YH 4 at high pressure (100–250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH 3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH 3 and YH 4 structures at different temperatures and pressures were investigated. Among YH 3 phases, the P21/m structure of YH 3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH 3 structures have much lower T cs. Compared with YH 3, the T c of the YH 4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.
Authors:
 [1] ;  [1] ;  [2] ;  [3]
  1. Qingdao Univ., Shandong (People's Republic of China)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Qingdao Univ., Shandong (People's Republic of China); Jilin Univ., Jilin (People's Republic of China)
Publication Date:
Report Number(s):
IS-J-9398
Journal ID: ISSN 0953-8984
Grant/Contract Number:
2016M590614; 21273122; AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 32; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1377853

Liu, Lu -Lu, Sun, Hui -Juan, Wang, C. Z., and Lu, Wen -Cai. High-pressure structures of yttrium hydrides. United States: N. p., Web. doi:10.1088/1361-648X/aa787d.
Liu, Lu -Lu, Sun, Hui -Juan, Wang, C. Z., & Lu, Wen -Cai. High-pressure structures of yttrium hydrides. United States. doi:10.1088/1361-648X/aa787d.
Liu, Lu -Lu, Sun, Hui -Juan, Wang, C. Z., and Lu, Wen -Cai. 2017. "High-pressure structures of yttrium hydrides". United States. doi:10.1088/1361-648X/aa787d. https://www.osti.gov/servlets/purl/1377853.
@article{osti_1377853,
title = {High-pressure structures of yttrium hydrides},
author = {Liu, Lu -Lu and Sun, Hui -Juan and Wang, C. Z. and Lu, Wen -Cai},
abstractNote = {In this study, the crystal structures of YH3 and YH4 at high pressure (100–250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower T cs. Compared with YH3, the T c of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.},
doi = {10.1088/1361-648X/aa787d},
journal = {Journal of Physics. Condensed Matter},
number = 32,
volume = 29,
place = {United States},
year = {2017},
month = {7}
}