| Issue |
EPL
Volume 122, Number 3, May 2018
|
|
|---|---|---|
| Article Number | 36004 | |
| Number of page(s) | 6 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/122/36004 | |
| Published online | 27 June 2018 | |
Pressure-induced structural phase transformation of yttrium diborocarbide at high pressure
1 College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences - Baoji 721013, China
2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences - Baoji 721016, China
3 School of Physics and Optoelectronic Engineering, Xidian University - Xi'an 710071, China
(a) hyyan102@163.com
(b) weiaqun@163.com
Received: 22 April 2018
Accepted: 1 June 2018
Using an efficient structure search method combined with first-principles calculations, the structural behavior of YB2C2 has been extensively investigated in a wide pressure range of 0–200 GPa. A structural phase transition from the ambient tetragonal 
phase to a new high-pressure tetragonal 
phase was uncovered above 110 GPa. By total-energy calculations, this pressure-induced structural phase transition was determined to be first order with a volume drop of 9.1%. Inspections of crystal and electronic structures indicated that this high-pressure phase exhibits a 3D sp3 B-C network built up from the sharply distortions and reconstructions of the 2D B-C layers in the ambient-pressure phase under compression, leading to an improved mechanical ductility and weakened elastic anisotropy.
PACS: 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2018
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