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

Jesús León-Flores, Martin Romero, José Luis Rosas-Huerta, Jaime Eugenio Antonio and Raul Escamilla ()
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Jesús León-Flores: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México
Martin Romero: Facultad de Ciencias, Universidad Nacional Autónoma de México
José Luis Rosas-Huerta: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México
Jaime Eugenio Antonio: Escuela Superior de Ingeniería Mecánica y Eléctrica-Culhuacán, Instituto Politécnico Nacional
Raul Escamilla: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 9, 1-8

Abstract: Abstract The crystal structure, mechanical, and electronic properties of W0.71Fe0.15B3 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 group P63/mmc is 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. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10187-1

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