Volume 122, Number 3, May 2018
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|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
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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