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Title: New stable Re-B phases for ultra-hard materials

Abstract

As a distinct class of ultra-hard materials, transition metal borides are found to have superior mechanical properties that challenge the traditional materials. In this work, we explored new stable structures for rhenium borides with different stoichiometries using genetic algorithm in combination with first-principles calculations. Based on theoretical calculations, ReB in a P-3m1 structure is found to be stable against decomposition reactions below 10 GPa and ReB3 in a P-6m2 structure is stable above 22 GPa. Two new phases of Re(2)B are predicted to be thermodynamically stable at pressures higher than 55 GPa and 80 GPa respectively. We also show that a C2/m structure discovered for ReB(4) has energy lower than that of the R-3m structure reported earlier (Wang et al 2013 J. Alloys Compd. 573 20). Elastic and vibrational properties from first-principles calculations indicate that the low-energy structures obtained in our search are mechanically and dynamically stable and are promising targets as new ultra-hard materials.

Authors:
 [1];  [1];  [1];  [1]
  1. Ames Laboratory
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1166916
Report Number(s):
IS-J 8507
Journal ID: ISSN 0953-8984
DOE Contract Number:  
DE-AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 26; Journal Issue: 45; Journal ID: ISSN 0953-8984
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhao, Xin, Nguyen, Manh Cuong, Wang, Cai-Zhuang, and Ho, Kai-Ming. New stable Re-B phases for ultra-hard materials. United States: N. p., 2014. Web. doi:10.1088/0953-8984/26/45/455401.
Zhao, Xin, Nguyen, Manh Cuong, Wang, Cai-Zhuang, & Ho, Kai-Ming. New stable Re-B phases for ultra-hard materials. United States. https://doi.org/10.1088/0953-8984/26/45/455401
Zhao, Xin, Nguyen, Manh Cuong, Wang, Cai-Zhuang, and Ho, Kai-Ming. 2014. "New stable Re-B phases for ultra-hard materials". United States. https://doi.org/10.1088/0953-8984/26/45/455401.
@article{osti_1166916,
title = {New stable Re-B phases for ultra-hard materials},
author = {Zhao, Xin and Nguyen, Manh Cuong and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {As a distinct class of ultra-hard materials, transition metal borides are found to have superior mechanical properties that challenge the traditional materials. In this work, we explored new stable structures for rhenium borides with different stoichiometries using genetic algorithm in combination with first-principles calculations. Based on theoretical calculations, ReB in a P-3m1 structure is found to be stable against decomposition reactions below 10 GPa and ReB3 in a P-6m2 structure is stable above 22 GPa. Two new phases of Re(2)B are predicted to be thermodynamically stable at pressures higher than 55 GPa and 80 GPa respectively. We also show that a C2/m structure discovered for ReB(4) has energy lower than that of the R-3m structure reported earlier (Wang et al 2013 J. Alloys Compd. 573 20). Elastic and vibrational properties from first-principles calculations indicate that the low-energy structures obtained in our search are mechanically and dynamically stable and are promising targets as new ultra-hard materials.},
doi = {10.1088/0953-8984/26/45/455401},
url = {https://www.osti.gov/biblio/1166916}, journal = {Journal of Physics. Condensed Matter},
issn = {0953-8984},
number = 45,
volume = 26,
place = {United States},
year = {Wed Nov 12 00:00:00 EST 2014},
month = {Wed Nov 12 00:00:00 EST 2014}
}