| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study |
| Bin-Hua Chu1**, Yuan Zhao1, Jin-Liang Yan1, Da Li2 |
1School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025
2State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012
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| Cite this article: |
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Bin-Hua Chu, Yuan Zhao, Jin-Liang Yan et al 2018 Chin. Phys. Lett. 35 016401 |
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Abstract A new phase of RhB$_{4}$ is predicted based on first-principles calculations. The new phase belongs to the orthorhombic $Pnnm$ space group, named as $o$-RhB$_{4}$, and analysis of the calculated enthalpy shows that $o$-RhB$_{4}$ belongs to the orthorhombic $Pnnm$ space group. The calculated phonon band structure shows that the orthorhombic $Pnnm$ $o$-RhB$_{4}$ structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.
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Received: 18 September 2017
Published: 17 December 2017
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| PACS: |
64.60.Ej
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(Studies/theory of phase transitions of specific substances)
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64.60.Bd
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(General theory of phase transitions)
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64.60.-i
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(General studies of phase transitions)
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| Fund: Supported by the Natural Science Foundation of Shandong Province under Grant Nos ZR2016AP02, ZR2016FM38 and ZR2016EMP01, the Innovation Project of Ludong University under Grant No LB2016013, the Open Project of State Key Laboratory of Superhard Materials of Jilin University under Grant No 201605, and the National Natural Science Foundation of China under Grant Nos 11704170 and 61705097. |
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