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:
-
- 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}
}