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Pressure induced the evolution of structures and properties for iron tetraboride


Iron tetraboride (FeB4) are attracting increasing attention due to their attractive electronic and mechanical properties (e.g., superconductivity and superhard). Using particle swarm optimization (PSO) combined with first-principles calculations, we systemically studied the structural phase and properties of FeB4 up to 1 TPa. Our results revealed, unexpectedly, that pressure stabilizes two hitherto unknown I4/m (420–542 GPa) and Imma ( > 542 GPa) structures. Under compression (0–1 TPa), for the first time, we identify that the structural phases of FeB4 transforms initially from Pnnm to I41/acd, I4/m,and finally to Imma. During these transfers, the evolution of a boron framework is from a graphene-like layer to a tetrahedron B4 cluster, one-dimensional B4 clusters-chain, and interconnected graphene-like network, where the number of B–B bonds for each B atom gradually increase from 3 to 4, 5 and 6, respectively. Among these phases, a remarkable feature of the Fe atoms is that the coordination number changes from 8-fold coordinate to unexpected 12-fold coordinate with increasing pressure. By the analysis of electronic structures, it reveals a feature that the electrical property of FeB4 evolves from superconductor to semiconductor, and conductor in the range of 0–1 TPa. Moreover, the mechanical property calculations indicate that these phases of FeB4 all possess excellent mechanical behaviors and are expected to be superhard materials. These results expand the knowledge of FeB4 and inspire further interest in exploring it from a high pressure perspective.

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Publication details

The article was received on 12 Apr 2018, accepted on 01 Jun 2018 and first published on 06 Jun 2018

Article type: Paper
DOI: 10.1039/C8CE00584B
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Pressure induced the evolution of structures and properties for iron tetraboride

    I. Harran, Y. Chen, H. Wang and Y. Ni, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE00584B

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