Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study

摘要

The crystal structure, mechanical, and electronic properties of W(0.71)Fe(0.15)B(3)under pressure were studied by first principles. Our results show that the structural parameters obtained by geometry optimization are in agreement with other experimental and theoretical results; the main effect of pressure on the structure is compression along the c-axis. The independent elastic constants, mechanical modules, and the Debye temperature increase under pressure, whereas the hardness decreases. Born's structural stability criteria shows that the structure with space groupP6(3)/mmcis mechanically stable up to 50 GPa; while, Pugh's and Poisson criteria suggest a transition from brittle to ductile between 30 and 35 GPa. Finally, the density of states at the Fermi energy decreases and a charge transfer from W/Fe to B under pressure is determined.